# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_mn_psidipp2
_database_code_depnum_ccdc_archive 'CCDC 2113238'
loop_
_audit_author_name
_audit_author_address
'Ruth Weller'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 Mn N4 P2'
_chemical_formula_sum            'C54 H76 Mn N4 P2'
_chemical_formula_weight         898.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7707(5)
_cell_length_b                   10.8284(6)
_cell_length_c                   12.2278(6)
_cell_angle_alpha                110.589(2)
_cell_angle_beta                 103.611(2)
_cell_angle_gamma                96.697(2)
_cell_volume                     1266.00(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0851 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9410. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             483
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3517
_reflns_number_total             4814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.9774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M)
2.d Idealised Me refined as rotating group:
 C00N(H00B,H00D,H00E), C00P(H00H,H00N,H00P), C00Q(H00Q,H00R,H00S), C00R(H00T,
 H00U,H00V), C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H1,HD,
 HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 1.000000 0.500000 0.01471(15) Uani 1 2 d S . P . .
P1 P 0.44598(6) 0.80074(6) 0.31224(5) 0.01186(15) Uani 1 1 d . . . . .
N1 N 0.20355(17) 0.64241(18) 0.16163(16) 0.0095(4) Uani 1 1 d . . . . .
N2 N 0.18652(17) 0.79993(18) 0.32788(16) 0.0093(4) Uani 1 1 d . . . . .
C005 C 0.2530(2) 0.5846(2) 0.05969(19) 0.0106(5) Uani 1 1 d . . . . .
C006 C 0.2205(2) 0.8775(2) 0.45685(19) 0.0093(5) Uani 1 1 d . . . . .
C007 C 0.1986(2) 1.0098(2) 0.4949(2) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.2766(2) 0.7491(2) 0.2695(2) 0.0101(5) Uani 1 1 d . . . . .
C009 C 0.2745(2) 0.6572(2) -0.0115(2) 0.0126(5) Uani 1 1 d . . . . .
C00A C 0.2223(2) 1.0821(2) 0.6201(2) 0.0160(5) Uani 1 1 d . . . . .
H00A H 0.208854 1.171672 0.648954 0.019 Uiso 1 1 calc R U . . .
C00B C 0.2712(2) 0.4520(2) 0.0312(2) 0.0129(5) Uani 1 1 d . . . . .
C00C C 0.2839(2) 0.8945(2) 0.6635(2) 0.0156(5) Uani 1 1 d . . . . .
H00C H 0.313633 0.857289 0.722094 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0553(2) 0.7119(2) 0.2667(2) 0.0124(5) Uani 1 1 d . . . . .
H3A H -0.013189 0.765320 0.264953 0.015 Uiso 1 1 calc R U . . .
H3B H 0.037482 0.650095 0.307396 0.015 Uiso 1 1 calc R U . . .
C2 C 0.0627(2) 0.6350(2) 0.1396(2) 0.0128(5) Uani 1 1 d . . . . .
H2A H 0.013009 0.540223 0.105593 0.015 Uiso 1 1 calc R U . . .
H2B H 0.029459 0.678907 0.083442 0.015 Uiso 1 1 calc R U . . .
C00F C 0.2688(2) 0.6690(2) 0.4983(2) 0.0141(5) Uani 1 1 d . . . . .
H00F H 0.255899 0.632727 0.408140 0.017 Uiso 1 1 calc R U . . .
C00G C 0.2512(2) 0.7987(2) 0.0150(2) 0.0164(5) Uani 1 1 d . . . . .
H00G H 0.225048 0.828468 0.091869 0.020 Uiso 1 1 calc R U . . .
C00H C 0.2600(2) 0.8163(2) 0.5397(2) 0.0109(5) Uani 1 1 d . . . . .
C00I C 0.2651(2) 1.0243(3) 0.7024(2) 0.0182(6) Uani 1 1 d . . . . .
H00I H 0.281943 1.075267 0.787445 0.022 Uiso 1 1 calc R U . . .
C00J C 0.1486(2) 1.0689(2) 0.4010(2) 0.0152(5) Uani 1 1 d . . . . .
H00J H 0.081239 0.995353 0.329714 0.018 Uiso 1 1 calc R U . . .
C00K C 0.3183(2) 0.3953(2) -0.0677(2) 0.0189(6) Uani 1 1 d . . . . .
H00K H 0.333334 0.306430 -0.087616 0.023 Uiso 1 1 calc R U . . .
C00L C 0.3436(2) 0.4661(3) -0.1375(2) 0.0199(6) Uani 1 1 d . . . . .
H00L H 0.377210 0.426499 -0.203855 0.024 Uiso 1 1 calc R U . . .
C00M C 0.3199(2) 0.5942(3) -0.1108(2) 0.0184(6) Uani 1 1 d . . . . .
H00M H 0.334811 0.640719 -0.161009 0.022 Uiso 1 1 calc R U . . .
C00N C 0.1592(2) 0.5870(2) 0.5218(2) 0.0214(6) Uani 1 1 d . . . . .
H00B H 0.171906 0.618298 0.610095 0.032 Uiso 1 1 calc R U . . .
H00D H 0.161590 0.490948 0.488838 0.032 Uiso 1 1 calc R U . . .
H00E H 0.074227 0.599306 0.481634 0.032 Uiso 1 1 calc R U . . .
C00O C 0.2432(2) 0.3737(2) 0.1077(2) 0.0145(5) Uani 1 1 d . . . . .
H00O H 0.168056 0.402577 0.137274 0.017 Uiso 1 1 calc R U . . .
C00P C 0.3603(2) 0.4088(3) 0.2203(2) 0.0215(6) Uani 1 1 d . . . . .
H00H H 0.434489 0.377490 0.194422 0.032 Uiso 1 1 calc R U . . .
H00N H 0.337045 0.364454 0.272378 0.032 Uiso 1 1 calc R U . . .
H00P H 0.384522 0.506968 0.266406 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.2042(3) 0.2210(2) 0.0364(2) 0.0215(6) Uani 1 1 d . . . . .
H00Q H 0.130400 0.199053 -0.036775 0.032 Uiso 1 1 calc R U . . .
H00R H 0.178526 0.177396 0.088049 0.032 Uiso 1 1 calc R U . . .
H00S H 0.278639 0.188447 0.012027 0.032 Uiso 1 1 calc R U . . .
C00R C 0.0832(3) 1.1859(3) 0.4484(3) 0.0250(6) Uani 1 1 d . . . . .
H00T H 0.013738 1.157324 0.479355 0.038 Uiso 1 1 calc R U . . .
H00U H 0.045310 1.213213 0.381647 0.038 Uiso 1 1 calc R U . . .
H00V H 0.148361 1.262502 0.514565 0.038 Uiso 1 1 calc R U . . .
C00S C 0.2577(3) 1.1137(3) 0.3539(3) 0.0267(6) Uani 1 1 d . . . . .
H00W H 0.324942 1.186967 0.421483 0.040 Uiso 1 1 calc R U . . .
H00X H 0.221333 1.145818 0.290117 0.040 Uiso 1 1 calc R U . . .
H00Y H 0.296815 1.037128 0.319691 0.040 Uiso 1 1 calc R U . . .
C00T C 0.1384(2) 0.8006(3) -0.0882(2) 0.0241(6) Uani 1 1 d . . . . .
H00Z H 0.162312 0.773760 -0.164441 0.036 Uiso 1 1 calc R U . . .
H H 0.121864 0.892031 -0.066506 0.036 Uiso 1 1 calc R U . . .
HA H 0.059191 0.737281 -0.099245 0.036 Uiso 1 1 calc R U . . .
C00U C 0.4013(2) 0.6501(3) 0.5604(2) 0.0250(6) Uani 1 1 d . . . . .
H00 H 0.470124 0.696076 0.539161 0.037 Uiso 1 1 calc R U . . .
HB H 0.401156 0.553412 0.532551 0.037 Uiso 1 1 calc R U . . .
HC H 0.417751 0.688590 0.649269 0.037 Uiso 1 1 calc R U . . .
C00V C 0.3760(2) 0.8990(3) 0.0363(2) 0.0236(6) Uani 1 1 d . . . . .
H1 H 0.445928 0.897805 0.103390 0.035 Uiso 1 1 calc R U . . .
HD H 0.358890 0.990196 0.057473 0.035 Uiso 1 1 calc R U . . .
HE H 0.402883 0.873212 -0.038428 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.4206(6) 2_676 ?
Mn1 P1 2.4206(6) . ?
P1 C1 1.738(2) . ?
N1 C005 1.439(3) . ?
N1 C1 1.386(3) . ?
N1 C2 1.464(3) . ?
N2 C006 1.432(3) . ?
N2 C1 1.389(3) . ?
N2 C3 1.467(3) . ?
C005 C009 1.402(3) . ?
C005 C00B 1.403(3) . ?
C006 C007 1.409(3) . ?
C006 C00H 1.408(3) . ?
C007 C00A 1.396(3) . ?
C007 C00J 1.523(3) . ?
C009 C00G 1.515(3) . ?
C009 C00M 1.397(3) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.382(3) . ?
C00B C00K 1.391(3) . ?
C00B C00O 1.522(3) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.393(3) . ?
C00C C00I 1.372(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00F H00F 1.0000 . ?
C00F C00H 1.517(3) . ?
C00F C00N 1.536(3) . ?
C00F C00U 1.524(3) . ?
C00G H00G 1.0000 . ?
C00G C00T 1.539(3) . ?
C00G C00V 1.533(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 1.0000 . ?
C00J C00R 1.524(3) . ?
C00J C00S 1.527(3) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.383(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.377(3) . ?
C00M H00M 0.9500 . ?
C00N H00B 0.9800 . ?
C00N H00D 0.9800 . ?
C00N H00E 0.9800 . ?
C00O H00O 1.0000 . ?
C00O C00P 1.528(3) . ?
C00O C00Q 1.524(3) . ?
C00P H00H 0.9800 . ?
C00P H00N 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P1 180.0 2_676 . ?
C1 P1 Mn1 104.68(8) . . ?
C005 N1 C2 119.37(17) . . ?
C1 N1 C005 123.47(18) . . ?
C1 N1 C2 112.07(18) . . ?
C006 N2 C3 117.77(17) . . ?
C1 N2 C006 123.15(18) . . ?
C1 N2 C3 111.49(17) . . ?
C009 C005 N1 120.3(2) . . ?
C009 C005 C00B 122.0(2) . . ?
C00B C005 N1 117.6(2) . . ?
C007 C006 N2 117.4(2) . . ?
C00H C006 N2 119.9(2) . . ?
C00H C006 C007 122.3(2) . . ?
C006 C007 C00J 120.4(2) . . ?
C00A C007 C006 117.5(2) . . ?
C00A C007 C00J 122.1(2) . . ?
N1 C1 P1 123.79(16) . . ?
N1 C1 N2 105.60(18) . . ?
N2 C1 P1 130.61(17) . . ?
C005 C009 C00G 123.0(2) . . ?
C00M C009 C005 117.4(2) . . ?
C00M C009 C00G 119.7(2) . . ?
C007 C00A H00A 119.7 . . ?
C00I C00A C007 120.5(2) . . ?
C00I C00A H00A 119.7 . . ?
C005 C00B C00O 121.1(2) . . ?
C00K C00B C005 117.9(2) . . ?
C00K C00B C00O 121.1(2) . . ?
C00H C00C H00C 119.4 . . ?
C00I C00C H00C 119.4 . . ?
C00I C00C C00H 121.2(2) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C2 102.27(17) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
N1 C2 C3 101.90(17) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C00H C00F H00F 108.0 . . ?
C00H C00F C00N 110.24(19) . . ?
C00H C00F C00U 112.6(2) . . ?
C00N C00F H00F 108.0 . . ?
C00U C00F H00F 108.0 . . ?
C00U C00F C00N 109.8(2) . . ?
C009 C00G H00G 107.8 . . ?
C009 C00G C00T 111.1(2) . . ?
C009 C00G C00V 111.5(2) . . ?
C00T C00G H00G 107.8 . . ?
C00V C00G H00G 107.8 . . ?
C00V C00G C00T 110.7(2) . . ?
C006 C00H C00F 122.6(2) . . ?
C00C C00H C006 117.3(2) . . ?
C00C C00H C00F 120.0(2) . . ?
C00A C00I H00I 119.4 . . ?
C00C C00I C00A 121.1(2) . . ?
C00C C00I H00I 119.4 . . ?
C007 C00J H00J 107.4 . . ?
C007 C00J C00R 113.4(2) . . ?
C007 C00J C00S 111.52(19) . . ?
C00R C00J H00J 107.4 . . ?
C00R C00J C00S 109.5(2) . . ?
C00S C00J H00J 107.4 . . ?
C00B C00K H00K 119.4 . . ?
C00L C00K C00B 121.2(2) . . ?
C00L C00K H00K 119.4 . . ?
C00K C00L H00L 120.1 . . ?
C00M C00L C00K 119.9(2) . . ?
C00M C00L H00L 120.1 . . ?
C009 C00M H00M 119.2 . . ?
C00L C00M C009 121.6(2) . . ?
C00L C00M H00M 119.2 . . ?
C00F C00N H00B 109.5 . . ?
C00F C00N H00D 109.5 . . ?
C00F C00N H00E 109.5 . . ?
H00B C00N H00D 109.5 . . ?
H00B C00N H00E 109.5 . . ?
H00D C00N H00E 109.5 . . ?
C00B C00O H00O 107.5 . . ?
C00B C00O C00P 110.86(19) . . ?
C00B C00O C00Q 113.56(19) . . ?
C00P C00O H00O 107.5 . . ?
C00Q C00O H00O 107.5 . . ?
C00Q C00O C00P 109.7(2) . . ?
C00O C00P H00H 109.5 . . ?
C00O C00P H00N 109.5 . . ?
C00O C00P H00P 109.5 . . ?
H00H C00P H00N 109.5 . . ?
H00H C00P H00P 109.5 . . ?
H00N C00P H00P 109.5 . . ?
C00O C00Q H00Q 109.5 . . ?
C00O C00Q H00R 109.5 . . ?
C00O C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00J C00R H00T 109.5 . . ?
C00J C00R H00U 109.5 . . ?
C00J C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
C00J C00S H00W 109.5 . . ?
C00J C00S H00X 109.5 . . ?
C00J C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00G C00T H00Z 109.5 . . ?
C00G C00T H 109.5 . . ?
C00G C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00F C00U H00 109.5 . . ?
C00F C00U HB 109.5 . . ?
C00F C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00G C00V H1 109.5 . . ?
C00G C00V HD 109.5 . . ?
C00G C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C1 N1 175.66(17) . . . . ?
Mn1 P1 C1 N2 -3.4(2) . . . . ?
N1 C005 C009 C00G 1.5(3) . . . . ?
N1 C005 C009 C00M -178.66(19) . . . . ?
N1 C005 C00B C00K 179.6(2) . . . . ?
N1 C005 C00B C00O -1.6(3) . . . . ?
N2 C006 C007 C00A 175.31(19) . . . . ?
N2 C006 C007 C00J -3.7(3) . . . . ?
N2 C006 C00H C00C -176.10(19) . . . . ?
N2 C006 C00H C00F 0.1(3) . . . . ?
N2 C3 C2 N1 24.7(2) . . . . ?
C005 N1 C1 P1 -16.3(3) . . . . ?
C005 N1 C1 N2 162.99(19) . . . . ?
C005 N1 C2 C3 -177.26(19) . . . . ?
C005 C009 C00G C00T -114.3(2) . . . . ?
C005 C009 C00G C00V 121.6(2) . . . . ?
C005 C009 C00M C00L -0.4(3) . . . . ?
C005 C00B C00K C00L -1.4(3) . . . . ?
C005 C00B C00O C00P -83.8(3) . . . . ?
C005 C00B C00O C00Q 152.2(2) . . . . ?
C006 N2 C1 P1 -22.8(3) . . . . ?
C006 N2 C1 N1 157.98(19) . . . . ?
C006 N2 C3 C2 -172.68(19) . . . . ?
C006 C007 C00A C00I -0.2(3) . . . . ?
C006 C007 C00J C00R 158.6(2) . . . . ?
C006 C007 C00J C00S -77.3(3) . . . . ?
C007 C006 C00H C00C -3.4(3) . . . . ?
C007 C006 C00H C00F 172.8(2) . . . . ?
C007 C00A C00I C00C -0.8(3) . . . . ?
C1 N1 C005 C009 -71.0(3) . . . . ?
C1 N1 C005 C00B 112.5(2) . . . . ?
C1 N1 C2 C3 -21.6(2) . . . . ?
C1 N2 C006 C007 120.2(2) . . . . ?
C1 N2 C006 C00H -66.8(3) . . . . ?
C1 N2 C3 C2 -22.0(2) . . . . ?
C009 C005 C00B C00K 3.1(3) . . . . ?
C009 C005 C00B C00O -178.1(2) . . . . ?
C00A C007 C00J C00R -20.4(3) . . . . ?
C00A C007 C00J C00S 103.8(2) . . . . ?
C00B C005 C009 C00G 177.9(2) . . . . ?
C00B C005 C009 C00M -2.2(3) . . . . ?
C00B C00K C00L C00M -1.2(4) . . . . ?
C3 N2 C006 C007 -92.9(2) . . . . ?
C3 N2 C006 C00H 80.2(3) . . . . ?
C3 N2 C1 P1 -171.62(18) . . . . ?
C3 N2 C1 N1 9.2(2) . . . . ?
C2 N1 C005 C009 81.8(3) . . . . ?
C2 N1 C005 C00B -94.8(2) . . . . ?
C2 N1 C1 P1 -170.75(16) . . . . ?
C2 N1 C1 N2 8.5(2) . . . . ?
C00G C009 C00M C00L 179.4(2) . . . . ?
C00H C006 C007 C00A 2.4(3) . . . . ?
C00H C006 C007 C00J -176.6(2) . . . . ?
C00H C00C C00I C00A -0.2(4) . . . . ?
C00I C00C C00H C006 2.2(3) . . . . ?
C00I C00C C00H C00F -174.1(2) . . . . ?
C00J C007 C00A C00I 178.7(2) . . . . ?
C00K C00B C00O C00P 95.0(3) . . . . ?
C00K C00B C00O C00Q -29.1(3) . . . . ?
C00K C00L C00M C009 2.1(4) . . . . ?
C00M C009 C00G C00T 65.9(3) . . . . ?
C00M C009 C00G C00V -58.2(3) . . . . ?
C00N C00F C00H C006 -109.3(2) . . . . ?
C00N C00F C00H C00C 66.8(3) . . . . ?
C00O C00B C00K C00L 179.8(2) . . . . ?
C00U C00F C00H C006 127.7(2) . . . . ?
C00U C00F C00H C00C -56.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kcrypt222_mnl3
_database_code_depnum_ccdc_archive 'CCDC 2115445'
loop_
_audit_author_name
_audit_author_address
'Ruth Weller'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H54 Mn N3 Si6), 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C72 H180 K2 Mn2 N10 O12 Si12'
_chemical_formula_weight         1903.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4888(9)
_cell_length_b                   15.4353(12)
_cell_length_c                   16.6387(12)
_cell_angle_alpha                84.190(6)
_cell_angle_beta                 77.760(6)
_cell_angle_gamma                89.530(6)
_cell_volume                     2868.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12109
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.734
_cell_measurement_theta_min      2.418
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
X-Area LANA 1.83.8.0 (STOE, 2020) Statistics over combined scale factors for x file reflections:
       min. = 0.889 (run 1)   max. = 1.076 (run 2)    spread = 0.2
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.734
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm LF focus'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo LFF X-Ray Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9252
_reflns_number_total             12109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area X-Red 1.65.2.0 (STOE, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00V,H00W), C00L(H00X,H00Y), C00M(H00Z,H), C00N(H00,HA), C00O(H1,HB),
 C00R(H2,HC), C00W(H3,HD), C00X(H4,HE), C00Y(H5,HF), C013(H6,HG), C014(H7,HH),
 C015(H8,HI), C016(H9,HJ), C019(H10,HK), C01B(H11,HL), C01C(H12,HM), C01D(H13,
 HN), C01F(H14,HO)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00Q(H00D,H00E,H00F), C00S(H00G,H00H,H00I), C00T(H00J,
 H00K,H00L), C00U(H00M,H00N,H00O), C00V(H00P,H00Q,H00R), C00Z(H00S,H00T,H00U),
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C017(H01J,
 H01K,H01L), C018(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01E(H01S,H01T,H01U),
 C01G(H01V,H01W,H01X), C01H(H01Y,HP,HQ), C01I(H01Z,HR,HS), C01J(H01,HT,HU)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.96122(2) 0.70332(2) 0.26788(2) 0.02055(7) Uani 1 1 d . . . . .
K1 K 0.48889(3) 0.25118(2) 0.24915(2) 0.02318(8) Uani 1 1 d . . . . .
Si2 Si 0.97106(4) 0.54916(3) 0.14971(3) 0.02264(10) Uani 1 1 d . . . . .
Si6 Si 1.20877(4) 0.73346(3) 0.32446(3) 0.02192(10) Uani 1 1 d . . . . .
Si3 Si 0.70718(4) 0.78111(3) 0.24360(3) 0.02498(11) Uani 1 1 d . . . . .
Si4 Si 0.92414(4) 0.85991(3) 0.12876(3) 0.02517(10) Uani 1 1 d . . . . .
Si1 Si 0.94862(4) 0.49878(3) 0.33181(3) 0.02575(11) Uani 1 1 d . . . . .
Si5 Si 0.99186(4) 0.82082(3) 0.41250(3) 0.02771(11) Uani 1 1 d . . . . .
O009 O 0.33965(9) 0.12773(7) 0.35691(7) 0.0258(2) Uani 1 1 d . . . . .
O00A O 0.71048(10) 0.16465(8) 0.23785(7) 0.0288(3) Uani 1 1 d . . . . .
O00B O 0.42787(11) 0.42814(7) 0.23310(7) 0.0298(3) Uani 1 1 d . . . . .
O00C O 0.51615(10) 0.35642(7) 0.37103(7) 0.0273(3) Uani 1 1 d . . . . .
O00D O 0.27916(10) 0.18706(7) 0.20611(7) 0.0288(3) Uani 1 1 d . . . . .
O00E O 0.64962(11) 0.25548(8) 0.09620(7) 0.0319(3) Uani 1 1 d . . . . .
N4 N 0.56179(11) 0.17010(9) 0.40414(8) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.85725(11) 0.78720(9) 0.20871(8) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.96309(11) 0.57364(9) 0.24817(8) 0.0223(3) Uani 1 1 d . . . . .
N3 N 1.06047(11) 0.75359(9) 0.34277(8) 0.0232(3) Uani 1 1 d . . . . .
N5 N 0.41585(13) 0.33068(9) 0.09258(8) 0.0286(3) Uani 1 1 d . . . . .
C00K C 0.46129(14) 0.11902(11) 0.45667(10) 0.0260(4) Uani 1 1 d . . . . .
H00V H 0.406211 0.159111 0.488399 0.031 Uiso 1 1 calc R U . . .
H00W H 0.492090 0.078236 0.496850 0.031 Uiso 1 1 calc R U . . .
C00L C 0.59386(15) 0.24033(11) 0.44926(10) 0.0272(4) Uani 1 1 d . . . . .
H00X H 0.675192 0.261843 0.422549 0.033 Uiso 1 1 calc R U . . .
H00Y H 0.595312 0.216250 0.506487 0.033 Uiso 1 1 calc R U . . .
C00M C 0.66375(14) 0.11336(11) 0.38090(10) 0.0275(4) Uani 1 1 d . . . . .
H00Z H 0.634705 0.058313 0.365773 0.033 Uiso 1 1 calc R U . . .
H H 0.699638 0.098836 0.429598 0.033 Uiso 1 1 calc R U . . .
C00N C 0.50957(16) 0.31607(11) 0.45238(10) 0.0293(4) Uani 1 1 d . . . . .
H00 H 0.427151 0.295210 0.476692 0.035 Uiso 1 1 calc R U . . .
HA H 0.531490 0.358668 0.487500 0.035 Uiso 1 1 calc R U . . .
C00O C 0.39259(15) 0.06778(11) 0.40944(10) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.446674 0.028531 0.375883 0.033 Uiso 1 1 calc R U . . .
HB H 0.329997 0.031838 0.448321 0.033 Uiso 1 1 calc R U . . .
C00P C 1.08657(15) 0.87419(12) 0.12749(11) 0.0330(4) Uani 1 1 d . . . . .
H00A H 1.095847 0.891049 0.181038 0.050 Uiso 1 1 calc R U . . .
H00B H 1.121043 0.919731 0.083698 0.050 Uiso 1 1 calc R U . . .
H00C H 1.127669 0.819257 0.117084 0.050 Uiso 1 1 calc R U . . .
C00Q C 1.25962(15) 0.68068(12) 0.22667(10) 0.0287(4) Uani 1 1 d . . . . .
H00D H 1.217909 0.624706 0.231166 0.043 Uiso 1 1 calc R U . . .
H00E H 1.345642 0.671068 0.217670 0.043 Uiso 1 1 calc R U . . .
H00F H 1.241925 0.718674 0.180024 0.043 Uiso 1 1 calc R U . . .
C00R C 0.75882(15) 0.15233(12) 0.31015(11) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.786476 0.208867 0.323059 0.037 Uiso 1 1 calc R U . . .
HC H 0.827781 0.112951 0.300967 0.037 Uiso 1 1 calc R U . . .
C00S C 0.66214(15) 0.67780(12) 0.31296(11) 0.0330(4) Uani 1 1 d . . . . .
H00G H 0.691968 0.627667 0.283340 0.049 Uiso 1 1 calc R U . . .
H00H H 0.575075 0.674015 0.329376 0.049 Uiso 1 1 calc R U . . .
H00I H 0.695878 0.677838 0.362337 0.049 Uiso 1 1 calc R U . . .
C00T C 1.00870(17) 0.43271(12) 0.13360(11) 0.0346(4) Uani 1 1 d . . . . .
H00J H 1.074149 0.414793 0.160710 0.052 Uiso 1 1 calc R U . . .
H00K H 1.032935 0.427050 0.074263 0.052 Uiso 1 1 calc R U . . .
H00L H 0.938677 0.395506 0.157419 0.052 Uiso 1 1 calc R U . . .
C00U C 0.90374(16) 0.55144(12) 0.42973(10) 0.0326(4) Uani 1 1 d . . . . .
H00M H 0.964094 0.594984 0.432317 0.049 Uiso 1 1 calc R U . . .
H00N H 0.896741 0.507129 0.477097 0.049 Uiso 1 1 calc R U . . .
H00O H 0.826841 0.579865 0.431170 0.049 Uiso 1 1 calc R U . . .
C00V C 0.84022(15) 0.77931(13) 0.46721(11) 0.0347(4) Uani 1 1 d . . . . .
H00P H 0.792271 0.770362 0.426471 0.052 Uiso 1 1 calc R U . . .
H00Q H 0.801462 0.821888 0.503708 0.052 Uiso 1 1 calc R U . . .
H00R H 0.847510 0.723939 0.500090 0.052 Uiso 1 1 calc R U . . .
C00W C 0.22793(16) 0.24552(12) 0.15185(11) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.195809 0.296594 0.180401 0.038 Uiso 1 1 calc R U . . .
HD H 0.161406 0.216101 0.135701 0.038 Uiso 1 1 calc R U . . .
C00X C 0.79693(15) 0.20063(12) 0.16813(11) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.871009 0.166503 0.163103 0.038 Uiso 1 1 calc R U . . .
HE H 0.816142 0.261433 0.175184 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.44343(17) 0.46947(12) 0.15075(11) 0.0340(4) Uani 1 1 d . . . . .
H5 H 0.528686 0.470060 0.123008 0.041 Uiso 1 1 calc R U . . .
HF H 0.415977 0.530398 0.151648 0.041 Uiso 1 1 calc R U . . .
C00Z C 1.30172(15) 0.83544(12) 0.31112(12) 0.0344(4) Uani 1 1 d . . . . .
H00S H 1.279889 0.876533 0.268049 0.052 Uiso 1 1 calc R U . . .
H00T H 1.386161 0.821083 0.294975 0.052 Uiso 1 1 calc R U . . .
H00U H 1.287638 0.861932 0.363365 0.052 Uiso 1 1 calc R U . . .
C010 C 0.91267(16) 0.82751(13) 0.02485(11) 0.0341(4) Uani 1 1 d . . . . .
H01A H 0.943451 0.768564 0.018994 0.051 Uiso 1 1 calc R U . . .
H01B H 0.959485 0.868373 -0.018724 0.051 Uiso 1 1 calc R U . . .
H01C H 0.829093 0.828688 0.020078 0.051 Uiso 1 1 calc R U . . .
C011 C 1.25504(15) 0.65754(12) 0.40691(11) 0.0310(4) Uani 1 1 d . . . . .
H01D H 1.229446 0.680656 0.460503 0.046 Uiso 1 1 calc R U . . .
H01E H 1.341898 0.652093 0.394346 0.046 Uiso 1 1 calc R U . . .
H01F H 1.217960 0.600177 0.408999 0.046 Uiso 1 1 calc R U . . .
C012 C 1.09202(17) 0.61469(13) 0.07566(10) 0.0350(4) Uani 1 1 d . . . . .
H01G H 1.079179 0.676799 0.081472 0.053 Uiso 1 1 calc R U . . .
H01H H 1.090621 0.603384 0.018970 0.053 Uiso 1 1 calc R U . . .
H01I H 1.169466 0.598146 0.087856 0.053 Uiso 1 1 calc R U . . .
C013 C 0.74805(16) 0.19842(12) 0.09208(11) 0.0339(4) Uani 1 1 d . . . . .
H6 H 0.810468 0.216844 0.042525 0.041 Uiso 1 1 calc R U . . .
HG H 0.722140 0.138372 0.087747 0.041 Uiso 1 1 calc R U . . .
C014 C 0.24693(17) 0.08850(12) 0.32808(12) 0.0360(4) Uani 1 1 d . . . . .
H7 H 0.185700 0.062957 0.375547 0.043 Uiso 1 1 calc R U . . .
HH H 0.279402 0.041317 0.294024 0.043 Uiso 1 1 calc R U . . .
C015 C 0.45292(18) 0.43583(12) 0.37017(11) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.478903 0.474082 0.407530 0.044 Uiso 1 1 calc R U . . .
HI H 0.366484 0.423983 0.389917 0.044 Uiso 1 1 calc R U . . .
C016 C 0.37141(17) 0.41900(12) 0.10478(11) 0.0334(4) Uani 1 1 d . . . . .
H9 H 0.287716 0.414895 0.135909 0.040 Uiso 1 1 calc R U . . .
HJ H 0.372388 0.451346 0.050129 0.040 Uiso 1 1 calc R U . . .
C017 C 0.82849(16) 0.56969(13) 0.11438(11) 0.0368(4) Uani 1 1 d . . . . .
H01J H 0.764649 0.533816 0.150678 0.055 Uiso 1 1 calc R U . . .
H01K H 0.837729 0.554671 0.057557 0.055 Uiso 1 1 calc R U . . .
H01L H 0.808300 0.631359 0.116381 0.055 Uiso 1 1 calc R U . . .
C018 C 0.62078(15) 0.78196(14) 0.15931(11) 0.0355(4) Uani 1 1 d . . . . .
H01M H 0.640095 0.835254 0.121520 0.053 Uiso 1 1 calc R U . . .
H01N H 0.535265 0.779984 0.183810 0.053 Uiso 1 1 calc R U . . .
H01O H 0.641957 0.731097 0.128698 0.053 Uiso 1 1 calc R U . . .
C019 C 0.51898(17) 0.33461(12) 0.02247(10) 0.0336(4) Uani 1 1 d . . . . .
H10 H 0.566018 0.388145 0.022172 0.040 Uiso 1 1 calc R U . . .
HK H 0.489870 0.338666 -0.029669 0.040 Uiso 1 1 calc R U . . .
C01A C 0.64819(16) 0.87405(13) 0.30554(11) 0.0345(4) Uani 1 1 d . . . . .
H01P H 0.696315 0.880720 0.346677 0.052 Uiso 1 1 calc R U . . .
H01Q H 0.565192 0.861688 0.333661 0.052 Uiso 1 1 calc R U . . .
H01R H 0.652465 0.927978 0.268422 0.052 Uiso 1 1 calc R U . . .
C01B C 0.32152(16) 0.27508(12) 0.07569(10) 0.0330(4) Uani 1 1 d . . . . .
H11 H 0.358613 0.223155 0.050954 0.040 Uiso 1 1 calc R U . . .
HL H 0.282385 0.307772 0.034635 0.040 Uiso 1 1 calc R U . . .
C01C C 0.47657(18) 0.47988(11) 0.28421(11) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.439792 0.538114 0.283875 0.043 Uiso 1 1 calc R U . . .
HM H 0.563463 0.487609 0.262857 0.043 Uiso 1 1 calc R U . . .
C01D C 0.59913(17) 0.25703(12) 0.02504(10) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.552726 0.202750 0.027275 0.041 Uiso 1 1 calc R U . . .
HN H 0.663206 0.260960 -0.025475 0.041 Uiso 1 1 calc R U . . .
C01E C 0.97030(17) 0.93269(12) 0.36272(13) 0.0408(5) Uani 1 1 d . . . . .
H01S H 1.048017 0.958832 0.335802 0.061 Uiso 1 1 calc R U . . .
H01T H 0.929912 0.968987 0.404969 0.061 Uiso 1 1 calc R U . . .
H01U H 0.921699 0.928704 0.321390 0.061 Uiso 1 1 calc R U . . .
C01F C 0.19260(16) 0.15663(13) 0.27754(11) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.123075 0.131767 0.261033 0.043 Uiso 1 1 calc R U . . .
HO H 0.164919 0.205602 0.310541 0.043 Uiso 1 1 calc R U . . .
C01G C 0.85951(18) 0.97196(12) 0.13183(13) 0.0420(5) Uani 1 1 d . . . . .
H01V H 0.774720 0.968802 0.130709 0.063 Uiso 1 1 calc R U . . .
H01W H 0.901304 1.009924 0.083767 0.063 Uiso 1 1 calc R U . . .
H01X H 0.868783 0.995635 0.182623 0.063 Uiso 1 1 calc R U . . .
C01H C 1.08997(19) 0.43812(13) 0.33825(12) 0.0419(5) Uani 1 1 d . . . . .
H01Y H 1.112459 0.404379 0.290628 0.063 Uiso 1 1 calc R U . . .
HP H 1.077018 0.398617 0.389385 0.063 Uiso 1 1 calc R U . . .
HQ H 1.153898 0.479814 0.338102 0.063 Uiso 1 1 calc R U . . .
C01I C 1.07102(17) 0.83455(16) 0.49931(13) 0.0482(6) Uani 1 1 d . . . . .
H01Z H 1.077241 0.777758 0.530161 0.072 Uiso 1 1 calc R U . . .
HR H 1.025817 0.874066 0.536535 0.072 Uiso 1 1 calc R U . . .
HS H 1.151003 0.858921 0.476187 0.072 Uiso 1 1 calc R U . . .
C01J C 0.8310(2) 0.41349(15) 0.33726(13) 0.0539(6) Uani 1 1 d . . . . .
H01 H 0.753959 0.441515 0.338322 0.081 Uiso 1 1 calc R U . . .
HT H 0.826191 0.373528 0.387562 0.081 Uiso 1 1 calc R U . . .
HU H 0.851567 0.380876 0.288739 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 2.0706(13) . ?
Mn1 N1 2.0601(13) . ?
Mn1 N3 2.0657(12) . ?
K1 O009 2.8006(12) . ?
K1 O00A 2.8448(12) . ?
K1 O00B 2.8149(12) . ?
K1 O00C 2.7917(11) . ?
K1 O00D 2.8658(12) . ?
K1 O00E 2.8047(12) . ?
K1 N4 3.0271(14) . ?
K1 N5 3.0430(14) . ?
Si2 N1 1.7018(13) . ?
Si2 C00T 1.8776(18) . ?
Si2 C012 1.8754(18) . ?
Si2 C017 1.8684(18) . ?
Si6 N3 1.6979(13) . ?
Si6 C00Q 1.8735(16) . ?
Si6 C00Z 1.8771(17) . ?
Si6 C011 1.8738(18) . ?
Si3 N2 1.6988(13) . ?
Si3 C00S 1.8788(19) . ?
Si3 C018 1.8811(17) . ?
Si3 C01A 1.8886(17) . ?
Si4 N2 1.7024(14) . ?
Si4 C00P 1.8764(17) . ?
Si4 C010 1.8786(17) . ?
Si4 C01G 1.8778(19) . ?
Si1 N1 1.6967(14) . ?
Si1 C00U 1.8672(17) . ?
Si1 C01H 1.885(2) . ?
Si1 C01J 1.876(2) . ?
Si5 N3 1.6990(13) . ?
Si5 C00V 1.8714(18) . ?
Si5 C01E 1.876(2) . ?
Si5 C01I 1.8922(18) . ?
O009 C00O 1.4293(19) . ?
O009 C014 1.4204(19) . ?
O00A C00R 1.424(2) . ?
O00A C00X 1.425(2) . ?
O00B C00Y 1.427(2) . ?
O00B C01C 1.422(2) . ?
O00C C00N 1.419(2) . ?
O00C C015 1.420(2) . ?
O00D C00W 1.424(2) . ?
O00D C01F 1.420(2) . ?
O00E C013 1.422(2) . ?
O00E C01D 1.423(2) . ?
N4 C00K 1.472(2) . ?
N4 C00L 1.471(2) . ?
N4 C00M 1.466(2) . ?
N5 C016 1.470(2) . ?
N5 C019 1.473(2) . ?
N5 C01B 1.478(2) . ?
C00K H00V 0.9900 . ?
C00K H00W 0.9900 . ?
C00K C00O 1.505(2) . ?
C00L H00X 0.9900 . ?
C00L H00Y 0.9900 . ?
C00L C00N 1.510(2) . ?
C00M H00Z 0.9900 . ?
C00M H 0.9900 . ?
C00M C00R 1.504(2) . ?
C00N H00 0.9900 . ?
C00N HA 0.9900 . ?
C00O H1 0.9900 . ?
C00O HB 0.9900 . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00Q H00F 0.9800 . ?
C00R H2 0.9900 . ?
C00R HC 0.9900 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00I 0.9800 . ?
C00T H00J 0.9800 . ?
C00T H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00U H00M 0.9800 . ?
C00U H00N 0.9800 . ?
C00U H00O 0.9800 . ?
C00V H00P 0.9800 . ?
C00V H00Q 0.9800 . ?
C00V H00R 0.9800 . ?
C00W H3 0.9900 . ?
C00W HD 0.9900 . ?
C00W C01B 1.511(3) . ?
C00X H4 0.9900 . ?
C00X HE 0.9900 . ?
C00X C013 1.493(2) . ?
C00Y H5 0.9900 . ?
C00Y HF 0.9900 . ?
C00Y C016 1.509(2) . ?
C00Z H00S 0.9800 . ?
C00Z H00T 0.9800 . ?
C00Z H00U 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H6 0.9900 . ?
C013 HG 0.9900 . ?
C014 H7 0.9900 . ?
C014 HH 0.9900 . ?
C014 C01F 1.495(3) . ?
C015 H8 0.9900 . ?
C015 HI 0.9900 . ?
C015 C01C 1.491(3) . ?
C016 H9 0.9900 . ?
C016 HJ 0.9900 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 H10 0.9900 . ?
C019 HK 0.9900 . ?
C019 C01D 1.507(3) . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H11 0.9900 . ?
C01B HL 0.9900 . ?
C01C H12 0.9900 . ?
C01C HM 0.9900 . ?
C01D H13 0.9900 . ?
C01D HN 0.9900 . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01F H14 0.9900 . ?
C01F HO 0.9900 . ?
C01G H01V 0.9800 . ?
C01G H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01H H01Y 0.9800 . ?
C01H HP 0.9800 . ?
C01H HQ 0.9800 . ?
C01I H01Z 0.9800 . ?
C01I HR 0.9800 . ?
C01I HS 0.9800 . ?
C01J H01 0.9800 . ?
C01J HT 0.9800 . ?
C01J HU 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N2 118.56(5) . . ?
N1 Mn1 N3 122.84(5) . . ?
N3 Mn1 N2 118.60(5) . . ?
O009 K1 O00A 99.74(4) . . ?
O009 K1 O00B 121.60(4) . . ?
O009 K1 O00D 59.38(3) . . ?
O009 K1 O00E 137.11(4) . . ?
O009 K1 N4 60.05(3) . . ?
O009 K1 N5 119.69(4) . . ?
O00A K1 O00D 126.48(3) . . ?
O00A K1 N4 59.91(3) . . ?
O00A K1 N5 119.74(4) . . ?
O00B K1 O00A 132.89(4) . . ?
O00B K1 O00D 95.69(3) . . ?
O00B K1 N4 120.72(3) . . ?
O00B K1 N5 59.93(3) . . ?
O00C K1 O009 95.42(3) . . ?
O00C K1 O00A 96.84(3) . . ?
O00C K1 O00B 60.49(3) . . ?
O00C K1 O00D 131.05(4) . . ?
O00C K1 O00E 122.70(4) . . ?
O00C K1 N4 60.47(3) . . ?
O00C K1 N5 120.18(4) . . ?
O00D K1 N4 119.11(4) . . ?
O00D K1 N5 60.56(4) . . ?
O00E K1 O00A 60.17(3) . . ?
O00E K1 O00B 95.99(4) . . ?
O00E K1 O00D 100.31(4) . . ?
O00E K1 N4 119.81(4) . . ?
O00E K1 N5 59.91(4) . . ?
N4 K1 N5 179.35(4) . . ?
N1 Si2 C00T 114.17(7) . . ?
N1 Si2 C012 110.79(7) . . ?
N1 Si2 C017 112.68(7) . . ?
C012 Si2 C00T 104.79(9) . . ?
C017 Si2 C00T 105.84(8) . . ?
C017 Si2 C012 108.06(9) . . ?
N3 Si6 C00Q 111.82(7) . . ?
N3 Si6 C00Z 112.64(8) . . ?
N3 Si6 C011 113.89(8) . . ?
C00Q Si6 C00Z 105.39(8) . . ?
C00Q Si6 C011 105.02(8) . . ?
C011 Si6 C00Z 107.44(8) . . ?
N2 Si3 C00S 111.02(7) . . ?
N2 Si3 C018 114.03(7) . . ?
N2 Si3 C01A 112.47(7) . . ?
C00S Si3 C018 106.00(9) . . ?
C00S Si3 C01A 106.75(8) . . ?
C018 Si3 C01A 106.07(8) . . ?
N2 Si4 C00P 111.41(8) . . ?
N2 Si4 C010 113.19(8) . . ?
N2 Si4 C01G 113.94(8) . . ?
C00P Si4 C010 107.31(8) . . ?
C00P Si4 C01G 105.80(9) . . ?
C01G Si4 C010 104.59(9) . . ?
N1 Si1 C00U 110.93(7) . . ?
N1 Si1 C01H 113.55(8) . . ?
N1 Si1 C01J 113.89(8) . . ?
C00U Si1 C01H 106.59(8) . . ?
C00U Si1 C01J 105.15(9) . . ?
C01J Si1 C01H 106.10(11) . . ?
N3 Si5 C00V 112.04(7) . . ?
N3 Si5 C01E 112.24(8) . . ?
N3 Si5 C01I 114.71(8) . . ?
C00V Si5 C01E 106.23(9) . . ?
C00V Si5 C01I 103.81(9) . . ?
C01E Si5 C01I 107.11(10) . . ?
C00O O009 K1 117.82(9) . . ?
C014 O009 K1 118.49(10) . . ?
C014 O009 C00O 112.28(12) . . ?
C00R O00A K1 117.97(9) . . ?
C00R O00A C00X 111.45(13) . . ?
C00X O00A K1 111.51(10) . . ?
C00Y O00B K1 116.31(9) . . ?
C01C O00B K1 113.97(10) . . ?
C01C O00B C00Y 111.33(13) . . ?
C00N O00C K1 118.00(9) . . ?
C00N O00C C015 112.30(12) . . ?
C015 O00C K1 114.82(9) . . ?
C00W O00D K1 115.15(9) . . ?
C01F O00D K1 111.42(9) . . ?
C01F O00D C00W 110.96(13) . . ?
C013 O00E K1 116.53(9) . . ?
C013 O00E C01D 112.11(12) . . ?
C01D O00E K1 116.48(10) . . ?
C00K N4 K1 109.50(9) . . ?
C00L N4 K1 108.52(10) . . ?
C00L N4 C00K 109.32(12) . . ?
C00M N4 K1 109.13(9) . . ?
C00M N4 C00K 109.90(13) . . ?
C00M N4 C00L 110.45(12) . . ?
Si3 N2 Mn1 117.92(7) . . ?
Si3 N2 Si4 122.64(8) . . ?
Si4 N2 Mn1 119.43(7) . . ?
Si2 N1 Mn1 117.61(7) . . ?
Si1 N1 Mn1 117.79(7) . . ?
Si1 N1 Si2 124.50(8) . . ?
Si6 N3 Mn1 117.94(7) . . ?
Si6 N3 Si5 123.70(7) . . ?
Si5 N3 Mn1 118.06(7) . . ?
C016 N5 K1 109.18(9) . . ?
C016 N5 C019 109.66(14) . . ?
C016 N5 C01B 110.34(14) . . ?
C019 N5 K1 109.87(10) . . ?
C019 N5 C01B 109.33(13) . . ?
C01B N5 K1 108.45(10) . . ?
N4 C00K H00V 108.8 . . ?
N4 C00K H00W 108.8 . . ?
N4 C00K C00O 113.96(13) . . ?
H00V C00K H00W 107.7 . . ?
C00O C00K H00V 108.8 . . ?
C00O C00K H00W 108.8 . . ?
N4 C00L H00X 108.8 . . ?
N4 C00L H00Y 108.8 . . ?
N4 C00L C00N 113.60(13) . . ?
H00X C00L H00Y 107.7 . . ?
C00N C00L H00X 108.8 . . ?
C00N C00L H00Y 108.8 . . ?
N4 C00M H00Z 108.7 . . ?
N4 C00M H 108.7 . . ?
N4 C00M C00R 114.22(14) . . ?
H00Z C00M H 107.6 . . ?
C00R C00M H00Z 108.7 . . ?
C00R C00M H 108.7 . . ?
O00C C00N C00L 109.14(13) . . ?
O00C C00N H00 109.9 . . ?
O00C C00N HA 109.9 . . ?
C00L C00N H00 109.9 . . ?
C00L C00N HA 109.9 . . ?
H00 C00N HA 108.3 . . ?
O009 C00O C00K 108.34(13) . . ?
O009 C00O H1 110.0 . . ?
O009 C00O HB 110.0 . . ?
C00K C00O H1 110.0 . . ?
C00K C00O HB 110.0 . . ?
H1 C00O HB 108.4 . . ?
Si4 C00P H00A 109.5 . . ?
Si4 C00P H00B 109.5 . . ?
Si4 C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
Si6 C00Q H00D 109.5 . . ?
Si6 C00Q H00E 109.5 . . ?
Si6 C00Q H00F 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
O00A C00R C00M 108.72(13) . . ?
O00A C00R H2 109.9 . . ?
O00A C00R HC 109.9 . . ?
C00M C00R H2 109.9 . . ?
C00M C00R HC 109.9 . . ?
H2 C00R HC 108.3 . . ?
Si3 C00S H00G 109.5 . . ?
Si3 C00S H00H 109.5 . . ?
Si3 C00S H00I 109.5 . . ?
H00G C00S H00H 109.5 . . ?
H00G C00S H00I 109.5 . . ?
H00H C00S H00I 109.5 . . ?
Si2 C00T H00J 109.5 . . ?
Si2 C00T H00K 109.5 . . ?
Si2 C00T H00L 109.5 . . ?
H00J C00T H00K 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
Si1 C00U H00M 109.5 . . ?
Si1 C00U H00N 109.5 . . ?
Si1 C00U H00O 109.5 . . ?
H00M C00U H00N 109.5 . . ?
H00M C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
Si5 C00V H00P 109.5 . . ?
Si5 C00V H00Q 109.5 . . ?
Si5 C00V H00R 109.5 . . ?
H00P C00V H00Q 109.5 . . ?
H00P C00V H00R 109.5 . . ?
H00Q C00V H00R 109.5 . . ?
O00D C00W H3 109.7 . . ?
O00D C00W HD 109.7 . . ?
O00D C00W C01B 109.65(14) . . ?
H3 C00W HD 108.2 . . ?
C01B C00W H3 109.7 . . ?
C01B C00W HD 109.7 . . ?
O00A C00X H4 109.9 . . ?
O00A C00X HE 109.9 . . ?
O00A C00X C013 109.01(14) . . ?
H4 C00X HE 108.3 . . ?
C013 C00X H4 109.9 . . ?
C013 C00X HE 109.9 . . ?
O00B C00Y H5 110.1 . . ?
O00B C00Y HF 110.1 . . ?
O00B C00Y C016 108.06(14) . . ?
H5 C00Y HF 108.4 . . ?
C016 C00Y H5 110.1 . . ?
C016 C00Y HF 110.1 . . ?
Si6 C00Z H00S 109.5 . . ?
Si6 C00Z H00T 109.5 . . ?
Si6 C00Z H00U 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
H00S C00Z H00U 109.5 . . ?
H00T C00Z H00U 109.5 . . ?
Si4 C010 H01A 109.5 . . ?
Si4 C010 H01B 109.5 . . ?
Si4 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si6 C011 H01D 109.5 . . ?
Si6 C011 H01E 109.5 . . ?
Si6 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si2 C012 H01G 109.5 . . ?
Si2 C012 H01H 109.5 . . ?
Si2 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
O00E C013 C00X 109.16(13) . . ?
O00E C013 H6 109.8 . . ?
O00E C013 HG 109.8 . . ?
C00X C013 H6 109.8 . . ?
C00X C013 HG 109.8 . . ?
H6 C013 HG 108.3 . . ?
O009 C014 H7 110.0 . . ?
O009 C014 HH 110.0 . . ?
O009 C014 C01F 108.65(14) . . ?
H7 C014 HH 108.3 . . ?
C01F C014 H7 110.0 . . ?
C01F C014 HH 110.0 . . ?
O00C C015 H8 109.8 . . ?
O00C C015 HI 109.8 . . ?
O00C C015 C01C 109.20(14) . . ?
H8 C015 HI 108.3 . . ?
C01C C015 H8 109.8 . . ?
C01C C015 HI 109.8 . . ?
N5 C016 C00Y 113.24(15) . . ?
N5 C016 H9 108.9 . . ?
N5 C016 HJ 108.9 . . ?
C00Y C016 H9 108.9 . . ?
C00Y C016 HJ 108.9 . . ?
H9 C016 HJ 107.7 . . ?
Si2 C017 H01J 109.5 . . ?
Si2 C017 H01K 109.5 . . ?
Si2 C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
Si3 C018 H01M 109.5 . . ?
Si3 C018 H01N 109.5 . . ?
Si3 C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
N5 C019 H10 108.9 . . ?
N5 C019 HK 108.9 . . ?
N5 C019 C01D 113.41(14) . . ?
H10 C019 HK 107.7 . . ?
C01D C019 H10 108.9 . . ?
C01D C019 HK 108.9 . . ?
Si3 C01A H01P 109.5 . . ?
Si3 C01A H01Q 109.5 . . ?
Si3 C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
N5 C01B C00W 113.44(14) . . ?
N5 C01B H11 108.9 . . ?
N5 C01B HL 108.9 . . ?
C00W C01B H11 108.9 . . ?
C00W C01B HL 108.9 . . ?
H11 C01B HL 107.7 . . ?
O00B C01C C015 109.12(15) . . ?
O00B C01C H12 109.9 . . ?
O00B C01C HM 109.9 . . ?
C015 C01C H12 109.9 . . ?
C015 C01C HM 109.9 . . ?
H12 C01C HM 108.3 . . ?
O00E C01D C019 109.06(13) . . ?
O00E C01D H13 109.9 . . ?
O00E C01D HN 109.9 . . ?
C019 C01D H13 109.9 . . ?
C019 C01D HN 109.9 . . ?
H13 C01D HN 108.3 . . ?
Si5 C01E H01S 109.5 . . ?
Si5 C01E H01T 109.5 . . ?
Si5 C01E H01U 109.5 . . ?
H01S C01E H01T 109.5 . . ?
H01S C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
O00D C01F C014 109.03(15) . . ?
O00D C01F H14 109.9 . . ?
O00D C01F HO 109.9 . . ?
C014 C01F H14 109.9 . . ?
C014 C01F HO 109.9 . . ?
H14 C01F HO 108.3 . . ?
Si4 C01G H01V 109.5 . . ?
Si4 C01G H01W 109.5 . . ?
Si4 C01G H01X 109.5 . . ?
H01V C01G H01W 109.5 . . ?
H01V C01G H01X 109.5 . . ?
H01W C01G H01X 109.5 . . ?
Si1 C01H H01Y 109.5 . . ?
Si1 C01H HP 109.5 . . ?
Si1 C01H HQ 109.5 . . ?
H01Y C01H HP 109.5 . . ?
H01Y C01H HQ 109.5 . . ?
HP C01H HQ 109.5 . . ?
Si5 C01I H01Z 109.5 . . ?
Si5 C01I HR 109.5 . . ?
Si5 C01I HS 109.5 . . ?
H01Z C01I HR 109.5 . . ?
H01Z C01I HS 109.5 . . ?
HR C01I HS 109.5 . . ?
Si1 C01J H01 109.5 . . ?
Si1 C01J HT 109.5 . . ?
Si1 C01J HU 109.5 . . ?
H01 C01J HT 109.5 . . ?
H01 C01J HU 109.5 . . ?
HT C01J HU 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O009 C00O C00K 53.84(15) . . . . ?
K1 O009 C014 C01F -40.19(18) . . . . ?
K1 O00A C00R C00M 49.77(16) . . . . ?
K1 O00A C00X C013 -55.10(15) . . . . ?
K1 O00B C00Y C016 57.00(16) . . . . ?
K1 O00B C01C C015 -48.67(17) . . . . ?
K1 O00C C00N C00L 51.78(15) . . . . ?
K1 O00C C015 C01C -48.73(17) . . . . ?
K1 O00D C00W C01B 53.55(15) . . . . ?
K1 O00D C01F C014 -56.30(16) . . . . ?
K1 O00E C013 C00X -42.66(17) . . . . ?
K1 O00E C01D C019 57.18(16) . . . . ?
K1 N4 C00K C00O 40.36(15) . . . . ?
K1 N4 C00L C00N 42.56(15) . . . . ?
K1 N4 C00M C00R 44.49(15) . . . . ?
K1 N5 C016 C00Y 40.57(17) . . . . ?
K1 N5 C019 C01D 37.27(16) . . . . ?
K1 N5 C01B C00W 43.56(16) . . . . ?
O009 C014 C01F O00D 64.57(19) . . . . ?
O00A C00X C013 O00E 66.02(18) . . . . ?
O00B C00Y C016 N5 -66.32(19) . . . . ?
O00C C015 C01C O00B 65.38(19) . . . . ?
O00D C00W C01B N5 -67.70(19) . . . . ?
N4 C00K C00O O009 -63.58(18) . . . . ?
N4 C00L C00N O00C -64.44(18) . . . . ?
N4 C00M C00R O00A -64.54(18) . . . . ?
N5 C019 C01D O00E -63.78(19) . . . . ?
C00K N4 C00L C00N -76.81(17) . . . . ?
C00K N4 C00M C00R 164.57(13) . . . . ?
C00L N4 C00K C00O 159.12(14) . . . . ?
C00L N4 C00M C00R -74.73(17) . . . . ?
C00M N4 C00K C00O -79.51(16) . . . . ?
C00M N4 C00L C00N 162.15(14) . . . . ?
C00N O00C C015 C01C 172.81(14) . . . . ?
C00O O009 C014 C01F 177.04(14) . . . . ?
C00P Si4 N2 Mn1 -17.08(10) . . . . ?
C00P Si4 N2 Si3 162.02(9) . . . . ?
C00Q Si6 N3 Mn1 8.33(11) . . . . ?
C00Q Si6 N3 Si5 -165.29(9) . . . . ?
C00R O00A C00X C013 170.75(14) . . . . ?
C00S Si3 N2 Mn1 -14.97(10) . . . . ?
C00S Si3 N2 Si4 165.92(9) . . . . ?
C00T Si2 N1 Mn1 166.17(8) . . . . ?
C00T Si2 N1 Si1 -17.51(13) . . . . ?
C00U Si1 N1 Mn1 11.11(11) . . . . ?
C00U Si1 N1 Si2 -165.20(9) . . . . ?
C00V Si5 N3 Mn1 43.38(11) . . . . ?
C00V Si5 N3 Si6 -143.01(10) . . . . ?
C00W O00D C01F C014 173.98(14) . . . . ?
C00X O00A C00R C00M -179.33(13) . . . . ?
C00Y O00B C01C C015 177.36(15) . . . . ?
C00Z Si6 N3 Mn1 126.80(9) . . . . ?
C00Z Si6 N3 Si5 -46.82(13) . . . . ?
C010 Si4 N2 Mn1 103.96(9) . . . . ?
C010 Si4 N2 Si3 -76.93(11) . . . . ?
C011 Si6 N3 Mn1 -110.52(9) . . . . ?
C011 Si6 N3 Si5 75.85(12) . . . . ?
C012 Si2 N1 Mn1 48.16(10) . . . . ?
C012 Si2 N1 Si1 -135.52(10) . . . . ?
C013 O00E C01D C019 -165.02(14) . . . . ?
C014 O009 C00O C00K -163.12(14) . . . . ?
C015 O00C C00N C00L -171.19(14) . . . . ?
C016 N5 C019 C01D 157.27(14) . . . . ?
C016 N5 C01B C00W -75.97(18) . . . . ?
C017 Si2 N1 Mn1 -73.04(10) . . . . ?
C017 Si2 N1 Si1 103.28(11) . . . . ?
C018 Si3 N2 Mn1 -134.61(9) . . . . ?
C018 Si3 N2 Si4 46.28(12) . . . . ?
C019 N5 C016 C00Y -79.85(18) . . . . ?
C019 N5 C01B C00W 163.34(14) . . . . ?
C01A Si3 N2 Mn1 104.57(9) . . . . ?
C01A Si3 N2 Si4 -74.54(11) . . . . ?
C01B N5 C016 C00Y 159.67(15) . . . . ?
C01B N5 C019 C01D -81.63(18) . . . . ?
C01C O00B C00Y C016 -170.20(14) . . . . ?
C01D O00E C013 C00X 179.55(15) . . . . ?
C01E Si5 N3 Mn1 -76.05(10) . . . . ?
C01E Si5 N3 Si6 97.56(11) . . . . ?
C01F O00D C00W C01B -178.72(14) . . . . ?
C01G Si4 N2 Mn1 -136.69(9) . . . . ?
C01G Si4 N2 Si3 42.41(12) . . . . ?
C01H Si1 N1 Mn1 -108.91(9) . . . . ?
C01H Si1 N1 Si2 74.78(11) . . . . ?
C01I Si5 N3 Mn1 161.40(10) . . . . ?
C01I Si5 N3 Si6 -24.99(14) . . . . ?
C01J Si1 N1 Mn1 129.50(10) . . . . ?
C01J Si1 N1 Si2 -46.81(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 221.7 40.5 'diethyl ether'
2 -0.017 0.266 0.255 9.4 0.0 ?
3 0.017 0.734 0.745 9.4 0.0 ?
4 0.350 0.505 0.537 8.7 0.0 ?
5 0.650 0.495 0.463 8.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a_sidipppk2_mnl3
_database_code_depnum_ccdc_archive 'CCDC 2113239'
loop_
_audit_author_name
_audit_author_address
'Ruth Weller'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H54 Mn N3 Si6, C43 H78 K2 N2 O4 P'
_chemical_formula_sum            'C61 H132 K2 Mn N5 O4 P Si6'
_chemical_formula_weight         1332.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9431(12)
_cell_length_b                   26.5429(14)
_cell_length_c                   18.8061(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.993(6)
_cell_angle_gamma                90
_cell_volume                     8240.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14522
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.35
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
X-Area X-Red 1.63.4.0 (STOE, 2017) Statistics over combined scale factors for x file reflections:
       min. = -0.218 (run 1)   max. = 1.724 (run 1)    spread = 1.9
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.747
_exptl_crystal_size_mid          0.695
_exptl_crystal_size_min          0.392
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.350
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9138
_reflns_number_total             14522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area X-Red 1.65.2.0 (STOE, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14522
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5)
 H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C1A(0.5) H1AC(0.5) H1AD(0.5) H1AE(0.5)
4.a Ternary CH refined with riding coordinates:
 C00N(H00N), C012(H012), C01B(H01F), C01U(H01Z)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C014(H01A,H01B), C019(H01C,H01D), C01J(H01N,H01O),
 C01O(H01S,H01T), C01P(H01U,H01V), C022(H02G,H02H), C023(H02I,H02J), C1AA(H1AA,
 H1AB), C2A(H2AA,H2AB)
4.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00R(H00R), C00Y(H00Y), C011(H011), C01A(H01E), C01I(H01M)
4.d Idealised Me refined as rotating group:
 C00M(H00D,H00E,H00F), C00T(H00G,H00H,H00I), C00V(H00A,H00B,H00C), C00W(H00J,
 H00K,H00L), C013(H5,H,HA), C015(H6,HB,HC), C016(H7,HD,HE), C017(H8,HF,HG),
 C018(H9,HH,HI), C01C(H10,HJ,HK), C01D(H11,HL,HM), C01E(H12,HN,HO), C01F(H01G,
 H01H,H01I), C01G(H01J,H01K,H01L), C01H(H13,HP,HQ), C01K(H01P,H01Q,H01R),
 C01L(H14,HR,HS), C01M(H15,HT,HU), C01N(H16,HV,HW), C01Q(H17,HX,HY), C01R(H18,
 HZ,H20), C01S(H19,H21,H22), C01T(H01W,H01X,H01Y), C01V(H01,H23,H24), C01W(H1,
 H25,H26), C01X(H2,H27,H28), C01Y(H3,H29,H30), C01Z(H4,H31,H32), C020(H02A,H02B,
 H02C), C021(H02D,H02E,H02F), C024(H02K,H02L,H02M), C025(H02N,H02O,H02P),
 C026(H02Q,H02R,H02S), C0AA(H0AA,H0AB,H0AC), C1A(H1AC,H1AD,H1AE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76164(2) 0.49209(2) 0.78085(2) 0.02293(9) Uani 1 1 d . . . . .
K1 K 0.27742(3) 0.86706(2) 0.82828(3) 0.03179(14) Uani 1 1 d . . . . .
K2 K 0.36765(4) 0.71462(2) 0.62461(3) 0.04315(17) Uani 1 1 d . . . . .
P1 P 0.29970(4) 0.75992(3) 0.75648(4) 0.03002(16) Uani 1 1 d . . . . .
Si2 Si 0.89065(4) 0.56319(3) 0.72194(4) 0.02541(16) Uani 1 1 d . . . . .
Si6 Si 0.73254(4) 0.39252(3) 0.68096(4) 0.02747(17) Uani 1 1 d . . . . .
Si1 Si 0.80169(4) 0.60760(3) 0.82776(4) 0.02918(17) Uani 1 1 d . . . . .
Si5 Si 0.64263(4) 0.48522(3) 0.61799(4) 0.02676(17) Uani 1 1 d . . . . .
Si4 Si 0.66288(4) 0.45332(3) 0.90093(4) 0.03039(18) Uani 1 1 d . . . . .
Si3 Si 0.84460(4) 0.44618(3) 0.93930(4) 0.03009(18) Uani 1 1 d . . . . .
O1 O 0.24700(10) 0.96014(6) 0.75459(9) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.42871(10) 0.89680(7) 0.89990(9) 0.0342(4) Uani 1 1 d . . . . .
O3 O 0.31358(12) 0.80707(7) 0.55896(10) 0.0428(5) Uani 1 1 d . . . . .
N2 N 0.25494(11) 0.66182(7) 0.78690(10) 0.0242(5) Uani 1 1 d . . . . .
N1 N 0.21669(12) 0.71884(7) 0.85671(10) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.82100(11) 0.55915(7) 0.77419(10) 0.0249(5) Uani 1 1 d . . . . .
N3 N 0.75517(12) 0.46154(8) 0.88101(10) 0.0270(5) Uani 1 1 d . . . . .
N5 N 0.70951(11) 0.45456(7) 0.68520(10) 0.0240(5) Uani 1 1 d . . . . .
O4 O 0.50819(13) 0.72180(10) 0.57903(12) 0.0668(7) Uani 1 1 d . . . . .
C1 C 0.25804(14) 0.71387(9) 0.79988(12) 0.0232(5) Uani 1 1 d . . . . .
C00L C 0.23003(14) 0.78509(9) 0.94758(13) 0.0263(6) Uani 1 1 d . . . . .
C00M C 0.90997(15) 0.50085(10) 0.68264(13) 0.0320(6) Uani 1 1 d . . . . .
H00D H 0.933224 0.477568 0.722262 0.048 Uiso 1 1 calc R U . . .
H00E H 0.947957 0.505259 0.650771 0.048 Uiso 1 1 calc R U . . .
H00F H 0.858862 0.487068 0.654283 0.048 Uiso 1 1 calc R U . . .
C00N C 0.07977(15) 0.76993(10) 0.76067(13) 0.0298(6) Uani 1 1 d . . . . .
H00N H 0.113370 0.741768 0.748038 0.036 Uiso 1 1 calc R U . . .
C00O C 0.20263(15) 0.83103(9) 0.96953(14) 0.0307(6) Uani 1 1 d . . . . .
H00O H 0.229413 0.845290 1.014881 0.037 Uiso 1 1 calc R U . . .
C00P C 0.30079(14) 0.63816(9) 0.74126(13) 0.0243(6) Uani 1 1 d . . . . .
C00Q C 0.12383(14) 0.79120(9) 0.83442(13) 0.0263(6) Uani 1 1 d . . . . .
C00R C 0.13807(15) 0.85588(10) 0.92709(14) 0.0321(6) Uani 1 1 d . . . . .
H00R H 0.120618 0.886946 0.943406 0.039 Uiso 1 1 calc R U . . .
C00S C 0.19026(14) 0.76602(9) 0.87867(13) 0.0238(6) Uani 1 1 d . . . . .
C00T C 0.57916(15) 0.46731(11) 0.81960(14) 0.0380(7) Uani 1 1 d . . . . .
H00G H 0.581077 0.502978 0.806621 0.057 Uiso 1 1 calc R U . . .
H00H H 0.526862 0.459856 0.831306 0.057 Uiso 1 1 calc R U . . .
H00I H 0.585768 0.446422 0.778370 0.057 Uiso 1 1 calc R U . . .
C00U C 0.38445(15) 0.63081(9) 0.76648(14) 0.0320(6) Uani 1 1 d . . . . .
C00V C -0.00287(15) 0.74814(10) 0.76440(15) 0.0382(7) Uani 1 1 d . . . . .
H00A H 0.004178 0.722975 0.803459 0.057 Uiso 1 1 calc R U . . .
H00B H -0.027617 0.732213 0.717694 0.057 Uiso 1 1 calc R U . . .
H00C H -0.038051 0.775272 0.774437 0.057 Uiso 1 1 calc R U . . .
C00W C 0.93388(15) 0.47055(10) 0.90605(14) 0.0334(6) Uani 1 1 d . . . . .
H00J H 0.934659 0.455103 0.858881 0.050 Uiso 1 1 calc R U . . .
H00K H 0.983942 0.462046 0.941483 0.050 Uiso 1 1 calc R U . . .
H00L H 0.929643 0.507221 0.900422 0.050 Uiso 1 1 calc R U . . .
C00X C 0.25870(15) 0.62139(9) 0.67237(13) 0.0277(6) Uani 1 1 d . . . . .
C00Y C 0.09809(15) 0.83613(9) 0.86072(14) 0.0296(6) Uani 1 1 d . . . . .
H00Y H 0.052465 0.853339 0.832576 0.036 Uiso 1 1 calc R U . . .
C3 C 0.22468(15) 0.63303(9) 0.84104(13) 0.0277(6) Uani 1 1 d . . . . .
H3A H 0.269526 0.619879 0.879735 0.033 Uiso 1 1 calc R U . . .
H3B H 0.190034 0.604669 0.818399 0.033 Uiso 1 1 calc R U . . .
C2 C 0.17613(15) 0.67260(9) 0.87045(13) 0.0284(6) Uani 1 1 d . . . . .
H2A H 0.118630 0.672368 0.843874 0.034 Uiso 1 1 calc R U . . .
H2B H 0.179273 0.667770 0.923210 0.034 Uiso 1 1 calc R U . . .
C011 C 0.30421(18) 0.59938(10) 0.62657(14) 0.0378(7) Uani 1 1 d . . . . .
H011 H 0.277618 0.588338 0.579184 0.045 Uiso 1 1 calc R U . . .
C012 C 0.16804(16) 0.62744(10) 0.64824(14) 0.0340(6) Uani 1 1 d . . . . .
H012 H 0.147300 0.634696 0.692942 0.041 Uiso 1 1 calc R U . . .
C013 C 0.54612(15) 0.44845(11) 0.58426(15) 0.0412(7) Uani 1 1 d . . . . .
H5 H 0.558097 0.417676 0.559882 0.062 Uiso 1 1 calc R U . . .
H H 0.507455 0.469086 0.549681 0.062 Uiso 1 1 calc R U . . .
HA H 0.522689 0.439497 0.625694 0.062 Uiso 1 1 calc R U . . .
C014 C 0.50647(16) 0.87547(12) 0.90072(16) 0.0442(7) Uani 1 1 d . . . . .
H01A H 0.529109 0.860209 0.949038 0.053 Uiso 1 1 calc R U . . .
H01B H 0.543981 0.902226 0.892161 0.053 Uiso 1 1 calc R U . . .
C015 C 0.80543(17) 0.67164(10) 0.78641(15) 0.0405(7) Uani 1 1 d . . . . .
H6 H 0.860795 0.678715 0.781706 0.061 Uiso 1 1 calc R U . . .
HB H 0.788791 0.697088 0.817850 0.061 Uiso 1 1 calc R U . . .
HC H 0.768657 0.672557 0.738074 0.061 Uiso 1 1 calc R U . . .
C016 C 0.99193(15) 0.58696(11) 0.77319(14) 0.0374(7) Uani 1 1 d . . . . .
H7 H 0.985742 0.620865 0.791846 0.056 Uiso 1 1 calc R U . . .
HD H 1.029363 0.588114 0.740364 0.056 Uiso 1 1 calc R U . . .
HE H 1.013516 0.564313 0.814092 0.056 Uiso 1 1 calc R U . . .
C017 C 0.74255(17) 0.37117(10) 0.58770(14) 0.0398(7) Uani 1 1 d . . . . .
H8 H 0.691283 0.376893 0.552326 0.060 Uiso 1 1 calc R U . . .
HF H 0.755817 0.335195 0.589236 0.060 Uiso 1 1 calc R U . . .
HG H 0.785757 0.390342 0.573111 0.060 Uiso 1 1 calc R U . . .
C018 C 0.61210(16) 0.54755(10) 0.64938(14) 0.0366(7) Uani 1 1 d . . . . .
H9 H 0.582984 0.542362 0.688303 0.055 Uiso 1 1 calc R U . . .
HH H 0.576761 0.564995 0.608359 0.055 Uiso 1 1 calc R U . . .
HI H 0.660528 0.567973 0.667943 0.055 Uiso 1 1 calc R U . . .
C019 C 0.17100(16) 0.98543(11) 0.74518(15) 0.0389(7) Uani 1 1 d . . . . .
H01C H 0.138197 0.979289 0.695327 0.047 Uiso 1 1 calc R U . . .
H01D H 0.179960 1.022174 0.751431 0.047 Uiso 1 1 calc R U . . .
C01A C 0.38684(19) 0.59361(10) 0.64948(16) 0.0430(7) Uani 1 1 d . . . . .
H01E H 0.416650 0.579078 0.617488 0.052 Uiso 1 1 calc R U . . .
C01B C 0.30100(16) 0.75742(10) 0.99509(13) 0.0332(6) Uani 1 1 d . . . . .
H01F H 0.301553 0.722570 0.975020 0.040 Uiso 1 1 calc R U . . .
C01C C 0.68384(16) 0.49961(10) 0.53565(13) 0.0351(6) Uani 1 1 d . . . . .
H10 H 0.730785 0.521992 0.549568 0.053 Uiso 1 1 calc R U . . .
HJ H 0.641914 0.516157 0.498598 0.053 Uiso 1 1 calc R U . . .
HK H 0.700361 0.468204 0.515749 0.053 Uiso 1 1 calc R U . . .
C01D C 0.64344(17) 0.49518(11) 0.97631(15) 0.0441(7) Uani 1 1 d . . . . .
H11 H 0.679256 0.485285 1.022709 0.066 Uiso 1 1 calc R U . . .
HL H 0.586873 0.491660 0.979845 0.066 Uiso 1 1 calc R U . . .
HM H 0.654104 0.530319 0.965520 0.066 Uiso 1 1 calc R U . . .
C01E C 0.69697(17) 0.60154(10) 0.84404(16) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.657257 0.603769 0.797390 0.065 Uiso 1 1 calc R U . . .
HN H 0.687345 0.628747 0.876291 0.065 Uiso 1 1 calc R U . . .
HO H 0.691549 0.568946 0.866943 0.065 Uiso 1 1 calc R U . . .
C01F C 0.35018(17) 0.95393(11) 0.95401(15) 0.0435(7) Uani 1 1 d . . . . .
H01G H 0.322578 0.965947 0.905513 0.065 Uiso 1 1 calc R U . . .
H01H H 0.353860 0.981428 0.989373 0.065 Uiso 1 1 calc R U . . .
H01I H 0.319509 0.925920 0.968473 0.065 Uiso 1 1 calc R U . . .
C01G C 0.37669(17) 0.95813(11) 0.72493(15) 0.0430(7) Uani 1 1 d . . . . .
H01J H 0.406587 0.968596 0.688463 0.065 Uiso 1 1 calc R U . . .
H01K H 0.375352 0.921255 0.727138 0.065 Uiso 1 1 calc R U . . .
H01L H 0.403618 0.971501 0.772820 0.065 Uiso 1 1 calc R U . . .
C01H C 0.64453(17) 0.38717(11) 0.93046(15) 0.0436(7) Uani 1 1 d . . . . .
H13 H 0.652287 0.363239 0.892942 0.065 Uiso 1 1 calc R U . . .
HP H 0.588998 0.384440 0.937212 0.065 Uiso 1 1 calc R U . . .
HQ H 0.682785 0.379509 0.976563 0.065 Uiso 1 1 calc R U . . .
C01I C 0.42661(16) 0.60868(10) 0.71816(16) 0.0387(7) Uani 1 1 d . . . . .
H01M H 0.483528 0.604036 0.733176 0.046 Uiso 1 1 calc R U . . .
C01J C 0.29220(17) 0.97796(11) 0.70419(15) 0.0417(7) Uani 1 1 d . . . . .
H01N H 0.293147 1.015255 0.704527 0.050 Uiso 1 1 calc R U . . .
H01O H 0.266142 0.966645 0.654273 0.050 Uiso 1 1 calc R U . . .
C01K C 0.12668(16) 0.96625(11) 0.80053(16) 0.0433(7) Uani 1 1 d . . . . .
H01P H 0.115575 0.930205 0.792551 0.065 Uiso 1 1 calc R U . . .
H01Q H 0.075472 0.984542 0.795412 0.065 Uiso 1 1 calc R U . . .
H01R H 0.160103 0.971483 0.849730 0.065 Uiso 1 1 calc R U . . .
C01L C 0.86303(17) 0.37634(10) 0.95092(15) 0.0423(7) Uani 1 1 d . . . . .
H14 H 0.814524 0.359963 0.960292 0.063 Uiso 1 1 calc R U . . .
HR H 0.908904 0.370322 0.992176 0.063 Uiso 1 1 calc R U . . .
HS H 0.875239 0.362404 0.906344 0.063 Uiso 1 1 calc R U . . .
C01M C 0.83177(16) 0.37715(10) 0.74385(14) 0.0380(7) Uani 1 1 d . . . . .
H15 H 0.875436 0.394777 0.727642 0.057 Uiso 1 1 calc R U . . .
HT H 0.841109 0.340730 0.743369 0.057 Uiso 1 1 calc R U . . .
HU H 0.830773 0.387900 0.793493 0.057 Uiso 1 1 calc R U . . .
C01N C 0.85928(17) 0.60617(10) 0.64140(14) 0.0395(7) Uani 1 1 d . . . . .
H16 H 0.804293 0.597540 0.614869 0.059 Uiso 1 1 calc R U . . .
HV H 0.896760 0.602299 0.608960 0.059 Uiso 1 1 calc R U . . .
HW H 0.860388 0.641150 0.658293 0.059 Uiso 1 1 calc R U . . .
C01O C 0.43353(17) 0.93636(12) 0.95196(15) 0.0441(7) Uani 1 1 d . . . . .
H01S H 0.465164 0.964774 0.938567 0.053 Uiso 1 1 calc R U . . .
H01T H 0.461575 0.924108 1.000838 0.053 Uiso 1 1 calc R U . . .
C01P C 0.34662(19) 0.84783(11) 0.60588(16) 0.0470(8) Uani 1 1 d . . . . .
H01U H 0.327206 0.845966 0.651682 0.056 Uiso 1 1 calc R U . . .
H01V H 0.328571 0.880310 0.581766 0.056 Uiso 1 1 calc R U . . .
C01Q C 0.65633(17) 0.34981(10) 0.70835(16) 0.0426(7) Uani 1 1 d . . . . .
H17 H 0.651522 0.358226 0.757939 0.064 Uiso 1 1 calc R U . . .
HX H 0.674006 0.314742 0.706948 0.064 Uiso 1 1 calc R U . . .
HY H 0.603636 0.354148 0.674475 0.064 Uiso 1 1 calc R U . . .
C01R C 0.87291(19) 0.61048(12) 0.91982(15) 0.0507(8) Uani 1 1 d . . . . .
H18 H 0.867814 0.579589 0.946988 0.076 Uiso 1 1 calc R U . . .
HZ H 0.859453 0.639647 0.946775 0.076 Uiso 1 1 calc R U . . .
H20 H 0.928650 0.613692 0.913787 0.076 Uiso 1 1 calc R U . . .
C01S C 0.85288(17) 0.47066(12) 1.03425(14) 0.0444(7) Uani 1 1 d . . . . .
H19 H 0.842969 0.507059 1.032469 0.067 Uiso 1 1 calc R U . . .
H21 H 0.907331 0.463853 1.063682 0.067 Uiso 1 1 calc R U . . .
H22 H 0.812676 0.453845 1.056220 0.067 Uiso 1 1 calc R U . . .
C01T C 0.14554(18) 0.67251(11) 0.59701(16) 0.0497(8) Uani 1 1 d . . . . .
H01W H 0.169881 0.703168 0.621590 0.075 Uiso 1 1 calc R U . . .
H01X H 0.086494 0.676211 0.583838 0.075 Uiso 1 1 calc R U . . .
H01Y H 0.165825 0.667018 0.552757 0.075 Uiso 1 1 calc R U . . .
C01U C 0.42811(17) 0.64467(11) 0.84383(16) 0.0463(8) Uani 1 1 d . . . . .
H01Z H 0.387688 0.661053 0.867798 0.056 Uiso 1 1 calc R U . . .
C01V C 0.07022(18) 0.80948(11) 0.69974(15) 0.0486(8) Uani 1 1 d . . . . .
H01 H 0.035173 0.836790 0.709444 0.073 Uiso 1 1 calc R U . . .
H23 H 0.045887 0.793737 0.652789 0.073 Uiso 1 1 calc R U . . .
H24 H 0.123518 0.823139 0.698093 0.073 Uiso 1 1 calc R U . . .
C01W C 0.49858(18) 0.83641(12) 0.84302(18) 0.0552(9) Uani 1 1 d . . . . .
H1 H 0.483683 0.852448 0.794927 0.083 Uiso 1 1 calc R U . . .
H25 H 0.456518 0.812224 0.848158 0.083 Uiso 1 1 calc R U . . .
H26 H 0.550348 0.818779 0.847906 0.083 Uiso 1 1 calc R U . . .
C01X C 0.43716(19) 0.84487(12) 0.62269(17) 0.0547(8) Uani 1 1 d . . . . .
H2 H 0.455802 0.843747 0.577020 0.082 Uiso 1 1 calc R U . . .
H27 H 0.454946 0.814366 0.651152 0.082 Uiso 1 1 calc R U . . .
H28 H 0.460001 0.874569 0.650914 0.082 Uiso 1 1 calc R U . . .
C01Y C 0.12605(18) 0.57983(11) 0.61424(16) 0.0484(8) Uani 1 1 d . . . . .
H3 H 0.140156 0.573621 0.567243 0.073 Uiso 1 1 calc R U . . .
H29 H 0.067264 0.583926 0.606655 0.073 Uiso 1 1 calc R U . . .
H30 H 0.143646 0.551212 0.646891 0.073 Uiso 1 1 calc R U . . .
C01Z C 0.29342(19) 0.75254(11) 1.07429(14) 0.0444(7) Uani 1 1 d . . . . .
H4 H 0.294616 0.786122 1.096164 0.067 Uiso 1 1 calc R U . . .
H31 H 0.338628 0.732453 1.101796 0.067 Uiso 1 1 calc R U . . .
H32 H 0.242142 0.735910 1.075686 0.067 Uiso 1 1 calc R U . . .
C020 C 0.4588(2) 0.59725(13) 0.88744(17) 0.0596(9) Uani 1 1 d . . . . .
H02A H 0.413175 0.574626 0.887694 0.089 Uiso 1 1 calc R U . . .
H02B H 0.484720 0.606602 0.937681 0.089 Uiso 1 1 calc R U . . .
H02C H 0.498269 0.580110 0.864915 0.089 Uiso 1 1 calc R U . . .
C021 C 0.38091(17) 0.78236(13) 0.99107(17) 0.0555(9) Uani 1 1 d . . . . .
H02D H 0.386317 0.782895 0.940278 0.083 Uiso 1 1 calc R U . . .
H02E H 0.425945 0.763272 1.020859 0.083 Uiso 1 1 calc R U . . .
H02F H 0.381862 0.816941 1.009498 0.083 Uiso 1 1 calc R U . . .
C022 C 0.2276(2) 0.80927(12) 0.53612(18) 0.0562(9) Uani 1 1 d . . . . .
H02G H 0.210526 0.843489 0.518045 0.067 Uiso 1 1 calc R U . . .
H02H H 0.202744 0.801694 0.577786 0.067 Uiso 1 1 calc R U . . .
C023 C 0.5144(2) 0.74009(13) 0.50999(19) 0.0606(10) Uani 1 1 d . . . . .
H02I H 0.554920 0.720195 0.491421 0.073 Uiso 1 1 calc R U . . .
H02J H 0.532037 0.775731 0.514012 0.073 Uiso 1 1 calc R U . . .
C024 C 0.2001(2) 0.77111(13) 0.47605(18) 0.0630(10) Uani 1 1 d . . . . .
H02K H 0.219406 0.781194 0.432780 0.094 Uiso 1 1 calc R U . . .
H02L H 0.140801 0.769442 0.463811 0.094 Uiso 1 1 calc R U . . .
H02M H 0.222256 0.737935 0.492581 0.094 Uiso 1 1 calc R U . . .
C025 C 0.49639(19) 0.68186(13) 0.8460(2) 0.0745(12) Uani 1 1 d . . . . .
H02N H 0.539200 0.665883 0.826451 0.112 Uiso 1 1 calc R U . . .
H02O H 0.518442 0.692344 0.896506 0.112 Uiso 1 1 calc R U . . .
H02P H 0.475731 0.711412 0.816361 0.112 Uiso 1 1 calc R U . . .
C026 C 0.4341(2) 0.73574(14) 0.45933(18) 0.0702(11) Uani 1 1 d . . . . .
H02Q H 0.437604 0.747752 0.410871 0.105 Uiso 1 1 calc R U . . .
H02R H 0.394590 0.756176 0.477485 0.105 Uiso 1 1 calc R U . . .
H02S H 0.416762 0.700422 0.456087 0.105 Uiso 1 1 calc R U . . .
C0AA C 0.6024(6) 0.7378(5) 0.6834(8) 0.093(5) Uani 0.5 1 d . . P A 1
H0AA H 0.566500 0.762755 0.698218 0.140 Uiso 0.5 1 calc R U P A 1
H0AB H 0.658854 0.748259 0.701124 0.140 Uiso 0.5 1 calc R U P A 1
H0AC H 0.594013 0.704943 0.704224 0.140 Uiso 0.5 1 calc R U P A 1
C1AA C 0.5894(4) 0.7352(3) 0.6269(5) 0.0423(17) Uani 0.5 1 d . U P A 1
H1AA H 0.628314 0.710541 0.615175 0.051 Uiso 0.5 1 calc R U P A 1
H1AB H 0.604124 0.768277 0.609232 0.051 Uiso 0.5 1 calc R U P A 1
C2A C 0.5749(6) 0.7011(4) 0.6334(6) 0.094(3) Uani 0.5 1 d . U P A 2
H2AA H 0.569760 0.663975 0.633251 0.113 Uiso 0.5 1 calc R U P A 2
H2AB H 0.626306 0.709395 0.619266 0.113 Uiso 0.5 1 calc R U P A 2
C1A C 0.5793(6) 0.7192(5) 0.7059(7) 0.071(4) Uani 0.5 1 d . . P A 2
H1AC H 0.545193 0.749197 0.703946 0.107 Uiso 0.5 1 calc R U P A 2
H1AD H 0.635491 0.727763 0.728767 0.107 Uiso 0.5 1 calc R U P A 2
H1AE H 0.560103 0.692910 0.734515 0.107 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N4 2.062(2) . ?
Mn1 N3 2.0760(19) . ?
Mn1 N5 2.0721(19) . ?
K1 P1 3.2065(9) . ?
K1 O1 2.8229(17) . ?
K1 O2 2.7304(18) . ?
K1 C00L 3.350(2) . ?
K1 C00O 3.330(2) . ?
K1 C00Q 3.313(2) . ?
K1 C00R 3.330(3) . ?
K1 C00S 3.302(2) . ?
K1 C00Y 3.333(2) . ?
K2 P1 3.1946(9) . ?
K2 O3 2.8066(19) . ?
K2 O4 2.713(2) . ?
K2 C00P 3.366(2) . ?
K2 C00U 3.436(3) . ?
K2 C00X 3.329(2) . ?
K2 C011 3.245(3) . ?
K2 C01A 3.251(3) . ?
K2 C01I 3.348(3) . ?
K2 C2A 3.497(10) . ?
P1 C1 1.708(2) . ?
Si2 N4 1.700(2) . ?
Si2 C00M 1.871(3) . ?
Si2 C016 1.878(3) . ?
Si2 C01N 1.875(3) . ?
Si6 N5 1.698(2) . ?
Si6 C017 1.887(3) . ?
Si6 C01M 1.870(3) . ?
Si6 C01Q 1.875(3) . ?
Si1 N4 1.710(2) . ?
Si1 C015 1.876(3) . ?
Si1 C01E 1.874(3) . ?
Si1 C01R 1.876(3) . ?
Si5 N5 1.703(2) . ?
Si5 C013 1.887(3) . ?
Si5 C018 1.868(3) . ?
Si5 C01C 1.876(2) . ?
Si4 N3 1.702(2) . ?
Si4 C00T 1.875(3) . ?
Si4 C01D 1.888(3) . ?
Si4 C01H 1.888(3) . ?
Si3 N3 1.708(2) . ?
Si3 C00W 1.877(3) . ?
Si3 C01L 1.885(3) . ?
Si3 C01S 1.876(3) . ?
O1 C019 1.427(3) . ?
O1 C01J 1.427(3) . ?
O2 C014 1.431(3) . ?
O2 C01O 1.425(3) . ?
O3 C01P 1.428(3) . ?
O3 C022 1.424(4) . ?
N2 C1 1.402(3) . ?
N2 C00P 1.426(3) . ?
N2 C3 1.455(3) . ?
N1 C1 1.410(3) . ?
N1 C00S 1.422(3) . ?
N1 C2 1.458(3) . ?
O4 C023 1.412(4) . ?
O4 C1AA 1.508(9) . ?
O4 C2A 1.450(10) . ?
C00L C00O 1.399(3) . ?
C00L C00S 1.413(3) . ?
C00L C01B 1.517(3) . ?
C00M H00D 0.9800 . ?
C00M H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00N H00N 1.0000 . ?
C00N C00Q 1.528(3) . ?
C00N C00V 1.531(3) . ?
C00N C01V 1.535(4) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.370(4) . ?
C00P C00U 1.403(3) . ?
C00P C00X 1.404(3) . ?
C00Q C00S 1.409(3) . ?
C00Q C00Y 1.398(3) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.383(3) . ?
C00T H00G 0.9800 . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00U C01I 1.405(3) . ?
C00U C01U 1.521(4) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00W H00J 0.9800 . ?
C00W H00K 0.9800 . ?
C00W H00L 0.9800 . ?
C00X C011 1.406(3) . ?
C00X C012 1.509(3) . ?
C00Y H00Y 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.513(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C011 H011 0.9500 . ?
C011 C01A 1.378(4) . ?
C012 H012 1.0000 . ?
C012 C01T 1.530(4) . ?
C012 C01Y 1.519(4) . ?
C013 H5 0.9800 . ?
C013 H 0.9800 . ?
C013 HA 0.9800 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01W 1.485(4) . ?
C015 H6 0.9800 . ?
C015 HB 0.9800 . ?
C015 HC 0.9800 . ?
C016 H7 0.9800 . ?
C016 HD 0.9800 . ?
C016 HE 0.9800 . ?
C017 H8 0.9800 . ?
C017 HF 0.9800 . ?
C017 HG 0.9800 . ?
C018 H9 0.9800 . ?
C018 HH 0.9800 . ?
C018 HI 0.9800 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C019 C01K 1.503(4) . ?
C01A H01E 0.9500 . ?
C01A C01I 1.375(4) . ?
C01B H01F 1.0000 . ?
C01B C01Z 1.529(3) . ?
C01B C021 1.524(4) . ?
C01C H10 0.9800 . ?
C01C HJ 0.9800 . ?
C01C HK 0.9800 . ?
C01D H11 0.9800 . ?
C01D HL 0.9800 . ?
C01D HM 0.9800 . ?
C01E H12 0.9800 . ?
C01E HN 0.9800 . ?
C01E HO 0.9800 . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F C01O 1.496(4) . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G C01J 1.493(4) . ?
C01H H13 0.9800 . ?
C01H HP 0.9800 . ?
C01H HQ 0.9800 . ?
C01I H01M 0.9500 . ?
C01J H01N 0.9900 . ?
C01J H01O 0.9900 . ?
C01K H01P 0.9800 . ?
C01K H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01L H14 0.9800 . ?
C01L HR 0.9800 . ?
C01L HS 0.9800 . ?
C01M H15 0.9800 . ?
C01M HT 0.9800 . ?
C01M HU 0.9800 . ?
C01N H16 0.9800 . ?
C01N HV 0.9800 . ?
C01N HW 0.9800 . ?
C01O H01S 0.9900 . ?
C01O H01T 0.9900 . ?
C01P H01U 0.9900 . ?
C01P H01V 0.9900 . ?
C01P C01X 1.497(4) . ?
C01Q H17 0.9800 . ?
C01Q HX 0.9800 . ?
C01Q HY 0.9800 . ?
C01R H18 0.9800 . ?
C01R HZ 0.9800 . ?
C01R H20 0.9800 . ?
C01S H19 0.9800 . ?
C01S H21 0.9800 . ?
C01S H22 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C01T H01Y 0.9800 . ?
C01U H01Z 1.0000 . ?
C01U C020 1.529(4) . ?
C01U C025 1.514(4) . ?
C01V H01 0.9800 . ?
C01V H23 0.9800 . ?
C01V H24 0.9800 . ?
C01W H1 0.9800 . ?
C01W H25 0.9800 . ?
C01W H26 0.9800 . ?
C01X H2 0.9800 . ?
C01X H27 0.9800 . ?
C01X H28 0.9800 . ?
C01Y H3 0.9800 . ?
C01Y H29 0.9800 . ?
C01Y H30 0.9800 . ?
C01Z H4 0.9800 . ?
C01Z H31 0.9800 . ?
C01Z H32 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C024 1.511(4) . ?
C023 H02I 0.9900 . ?
C023 H02J 0.9900 . ?
C023 C026 1.480(5) . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.037(13) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.431(15) . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mn1 N3 121.21(8) . . ?
N4 Mn1 N5 118.73(7) . . ?
N5 Mn1 N3 120.05(8) . . ?
P1 K1 C00L 76.98(4) . . ?
P1 K1 C00O 100.55(5) . . ?
P1 K1 C00Q 69.11(4) . . ?
P1 K1 C00R 108.74(5) . . ?
P1 K1 C00S 60.20(4) . . ?
P1 K1 C00Y 93.27(5) . . ?
O1 K1 P1 126.53(4) . . ?
O1 K1 C00L 148.47(6) . . ?
O1 K1 C00O 125.64(6) . . ?
O1 K1 C00Q 119.40(6) . . ?
O1 K1 C00R 106.13(6) . . ?
O1 K1 C00S 143.87(6) . . ?
O1 K1 C00Y 103.42(6) . . ?
O2 K1 P1 106.13(4) . . ?
O2 K1 O1 92.10(5) . . ?
O2 K1 C00L 101.38(6) . . ?
O2 K1 C00O 99.96(6) . . ?
O2 K1 C00Q 144.71(6) . . ?
O2 K1 C00R 117.08(6) . . ?
O2 K1 C00S 121.61(6) . . ?
O2 K1 C00Y 140.73(6) . . ?
C00O K1 C00L 24.18(6) . . ?
C00O K1 C00Y 42.04(6) . . ?
C00Q K1 C00L 43.40(6) . . ?
C00Q K1 C00O 49.83(6) . . ?
C00Q K1 C00R 42.72(6) . . ?
C00Q K1 C00Y 24.28(6) . . ?
C00R K1 C00L 42.40(6) . . ?
C00R K1 C00O 23.73(6) . . ?
C00R K1 C00Y 23.95(6) . . ?
C00S K1 C00L 24.52(6) . . ?
C00S K1 C00O 42.51(6) . . ?
C00S K1 C00Q 24.60(6) . . ?
C00S K1 C00R 49.34(6) . . ?
C00S K1 C00Y 42.48(6) . . ?
C00Y K1 C00L 49.60(6) . . ?
P1 K2 C00P 59.22(4) . . ?
P1 K2 C00U 67.81(5) . . ?
P1 K2 C00X 75.64(4) . . ?
P1 K2 C011 99.67(5) . . ?
P1 K2 C01A 107.58(5) . . ?
P1 K2 C01I 91.45(5) . . ?
P1 K2 C2A 122.37(17) . . ?
O3 K2 P1 82.72(4) . . ?
O3 K2 C00P 133.58(6) . . ?
O3 K2 C00U 150.40(6) . . ?
O3 K2 C00X 128.51(6) . . ?
O3 K2 C011 138.85(7) . . ?
O3 K2 C01A 159.91(7) . . ?
O3 K2 C01I 174.16(6) . . ?
O3 K2 C2A 109.6(2) . . ?
O4 K2 P1 135.56(6) . . ?
O4 K2 O3 91.29(7) . . ?
O4 K2 C00P 134.12(7) . . ?
O4 K2 C00U 111.44(7) . . ?
O4 K2 C00X 135.79(7) . . ?
O4 K2 C011 112.73(7) . . ?
O4 K2 C01A 92.77(8) . . ?
O4 K2 C01I 92.62(7) . . ?
O4 K2 C2A 22.8(2) . . ?
C00P K2 C00U 23.79(6) . . ?
C00P K2 C2A 112.9(2) . . ?
C00U K2 C2A 89.4(2) . . ?
C00X K2 C00P 24.19(6) . . ?
C00X K2 C00U 42.56(6) . . ?
C00X K2 C01I 49.61(6) . . ?
C00X K2 C2A 121.5(2) . . ?
C011 K2 C00P 42.57(6) . . ?
C011 K2 C00U 49.52(7) . . ?
C011 K2 C00X 24.65(6) . . ?
C011 K2 C01A 24.49(7) . . ?
C011 K2 C01I 42.51(7) . . ?
C011 K2 C2A 103.6(2) . . ?
C01A K2 C00P 49.32(6) . . ?
C01A K2 C00U 42.32(7) . . ?
C01A K2 C00X 43.16(6) . . ?
C01A K2 C01I 24.00(7) . . ?
C01A K2 C2A 79.9(2) . . ?
C01I K2 C00P 41.89(6) . . ?
C01I K2 C00U 23.85(6) . . ?
C01I K2 C2A 73.2(2) . . ?
K2 P1 K1 139.28(3) . . ?
C1 P1 K1 109.45(8) . . ?
C1 P1 K2 111.18(8) . . ?
N4 Si2 C00M 112.24(11) . . ?
N4 Si2 C016 113.42(11) . . ?
N4 Si2 C01N 113.43(11) . . ?
C00M Si2 C016 106.20(12) . . ?
C00M Si2 C01N 105.19(12) . . ?
C01N Si2 C016 105.68(13) . . ?
N5 Si6 C017 113.86(11) . . ?
N5 Si6 C01M 111.42(11) . . ?
N5 Si6 C01Q 113.17(11) . . ?
C01M Si6 C017 105.45(12) . . ?
C01M Si6 C01Q 105.72(13) . . ?
C01Q Si6 C017 106.57(13) . . ?
N4 Si1 C015 114.10(11) . . ?
N4 Si1 C01E 110.20(11) . . ?
N4 Si1 C01R 113.94(12) . . ?
C01E Si1 C015 105.48(13) . . ?
C01E Si1 C01R 106.79(14) . . ?
C01R Si1 C015 105.72(14) . . ?
N5 Si5 C013 112.58(11) . . ?
N5 Si5 C018 111.96(11) . . ?
N5 Si5 C01C 113.64(11) . . ?
C018 Si5 C013 106.48(13) . . ?
C018 Si5 C01C 105.16(12) . . ?
C01C Si5 C013 106.44(12) . . ?
N3 Si4 C00T 111.05(11) . . ?
N3 Si4 C01D 114.45(12) . . ?
N3 Si4 C01H 113.84(12) . . ?
C00T Si4 C01D 105.56(13) . . ?
C00T Si4 C01H 106.25(13) . . ?
C01D Si4 C01H 104.97(13) . . ?
N3 Si3 C00W 111.66(11) . . ?
N3 Si3 C01L 114.16(12) . . ?
N3 Si3 C01S 113.21(12) . . ?
C00W Si3 C01L 104.64(12) . . ?
C01S Si3 C00W 107.72(13) . . ?
C01S Si3 C01L 104.79(13) . . ?
C019 O1 K1 122.18(14) . . ?
C01J O1 K1 123.39(15) . . ?
C01J O1 C019 111.45(19) . . ?
C014 O2 K1 130.61(16) . . ?
C01O O2 K1 117.02(14) . . ?
C01O O2 C014 111.9(2) . . ?
C01P O3 K2 110.29(16) . . ?
C022 O3 K2 112.27(16) . . ?
C022 O3 C01P 112.8(2) . . ?
C1 N2 C00P 122.32(19) . . ?
C1 N2 C3 113.64(18) . . ?
C00P N2 C3 120.99(19) . . ?
C1 N1 C00S 123.03(19) . . ?
C1 N1 C2 112.96(18) . . ?
C00S N1 C2 119.88(18) . . ?
Si2 N4 Mn1 120.05(10) . . ?
Si2 N4 Si1 122.87(12) . . ?
Si1 N4 Mn1 116.93(10) . . ?
Si4 N3 Mn1 119.23(11) . . ?
Si4 N3 Si3 123.67(12) . . ?
Si3 N3 Mn1 117.09(10) . . ?
Si6 N5 Mn1 116.70(10) . . ?
Si6 N5 Si5 123.37(12) . . ?
Si5 N5 Mn1 119.82(11) . . ?
C023 O4 K2 124.53(19) . . ?
C023 O4 C1AA 102.8(3) . . ?
C023 O4 C2A 124.8(5) . . ?
C1AA O4 K2 125.1(3) . . ?
C2A O4 K2 110.6(5) . . ?
N2 C1 P1 128.71(17) . . ?
N2 C1 N1 102.63(18) . . ?
N1 C1 P1 128.65(17) . . ?
C00O C00L K1 77.12(14) . . ?
C00O C00L C00S 117.5(2) . . ?
C00O C00L C01B 121.3(2) . . ?
C00S C00L K1 75.83(13) . . ?
C00S C00L C01B 121.2(2) . . ?
C01B C00L K1 115.55(15) . . ?
Si2 C00M H00D 109.5 . . ?
Si2 C00M H00E 109.5 . . ?
Si2 C00M H00F 109.5 . . ?
H00D C00M H00E 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00E C00M H00F 109.5 . . ?
C00Q C00N H00N 107.7 . . ?
C00Q C00N C00V 111.3(2) . . ?
C00Q C00N C01V 111.9(2) . . ?
C00V C00N H00N 107.7 . . ?
C00V C00N C01V 110.4(2) . . ?
C01V C00N H00N 107.7 . . ?
K1 C00O H00O 114.3 . . ?
C00L C00O K1 78.70(14) . . ?
C00L C00O H00O 119.3 . . ?
C00R C00O K1 78.12(15) . . ?
C00R C00O C00L 121.5(2) . . ?
C00R C00O H00O 119.3 . . ?
N2 C00P K2 115.80(14) . . ?
C00U C00P K2 80.90(14) . . ?
C00U C00P N2 120.2(2) . . ?
C00X C00P K2 76.42(14) . . ?
C00X C00P N2 117.6(2) . . ?
C00X C00P C00U 122.2(2) . . ?
C00N C00Q K1 114.86(14) . . ?
C00S C00Q K1 77.26(13) . . ?
C00S C00Q C00N 121.5(2) . . ?
C00Y C00Q K1 78.69(14) . . ?
C00Y C00Q C00N 120.6(2) . . ?
C00Y C00Q C00S 117.9(2) . . ?
K1 C00R H00R 114.5 . . ?
C00O C00R K1 78.14(14) . . ?
C00O C00R H00R 119.7 . . ?
C00O C00R C00Y 120.6(2) . . ?
C00Y C00R K1 78.16(14) . . ?
C00Y C00R H00R 119.7 . . ?
N1 C00S K1 116.21(13) . . ?
C00L C00S K1 79.65(14) . . ?
C00L C00S N1 117.7(2) . . ?
C00Q C00S K1 78.14(13) . . ?
C00Q C00S N1 120.5(2) . . ?
C00Q C00S C00L 121.6(2) . . ?
Si4 C00T H00G 109.5 . . ?
Si4 C00T H00H 109.5 . . ?
Si4 C00T H00I 109.5 . . ?
H00G C00T H00H 109.5 . . ?
H00G C00T H00I 109.5 . . ?
H00H C00T H00I 109.5 . . ?
C00P C00U K2 75.32(14) . . ?
C00P C00U C01I 117.5(2) . . ?
C00P C00U C01U 121.8(2) . . ?
C01I C00U K2 74.56(16) . . ?
C01I C00U C01U 120.7(2) . . ?
C01U C00U K2 121.56(17) . . ?
C00N C00V H00A 109.5 . . ?
C00N C00V H00B 109.5 . . ?
C00N C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
Si3 C00W H00J 109.5 . . ?
Si3 C00W H00K 109.5 . . ?
Si3 C00W H00L 109.5 . . ?
H00J C00W H00K 109.5 . . ?
H00J C00W H00L 109.5 . . ?
H00K C00W H00L 109.5 . . ?
C00P C00X K2 79.38(14) . . ?
C00P C00X C011 117.5(2) . . ?
C00P C00X C012 121.0(2) . . ?
C011 C00X K2 74.32(15) . . ?
C011 C00X C012 121.4(2) . . ?
C012 C00X K2 115.36(15) . . ?
K1 C00Y H00Y 116.1 . . ?
C00Q C00Y K1 77.03(13) . . ?
C00Q C00Y H00Y 119.5 . . ?
C00R C00Y K1 77.88(14) . . ?
C00R C00Y C00Q 121.0(2) . . ?
C00R C00Y H00Y 119.5 . . ?
N2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
N2 C3 C2 101.37(18) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
N1 C2 C3 101.71(18) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
K2 C011 H011 111.6 . . ?
C00X C011 K2 81.03(15) . . ?
C00X C011 H011 119.6 . . ?
C01A C011 K2 78.02(17) . . ?
C01A C011 C00X 120.9(3) . . ?
C01A C011 H011 119.6 . . ?
C00X C012 H012 107.1 . . ?
C00X C012 C01T 111.4(2) . . ?
C00X C012 C01Y 112.7(2) . . ?
C01T C012 H012 107.1 . . ?
C01Y C012 H012 107.1 . . ?
C01Y C012 C01T 111.0(2) . . ?
Si5 C013 H5 109.5 . . ?
Si5 C013 H 109.5 . . ?
Si5 C013 HA 109.5 . . ?
H5 C013 H 109.5 . . ?
H5 C013 HA 109.5 . . ?
H C013 HA 109.5 . . ?
O2 C014 H01A 109.7 . . ?
O2 C014 H01B 109.7 . . ?
O2 C014 C01W 109.7(2) . . ?
H01A C014 H01B 108.2 . . ?
C01W C014 H01A 109.7 . . ?
C01W C014 H01B 109.7 . . ?
Si1 C015 H6 109.5 . . ?
Si1 C015 HB 109.5 . . ?
Si1 C015 HC 109.5 . . ?
H6 C015 HB 109.5 . . ?
H6 C015 HC 109.5 . . ?
HB C015 HC 109.5 . . ?
Si2 C016 H7 109.5 . . ?
Si2 C016 HD 109.5 . . ?
Si2 C016 HE 109.5 . . ?
H7 C016 HD 109.5 . . ?
H7 C016 HE 109.5 . . ?
HD C016 HE 109.5 . . ?
Si6 C017 H8 109.5 . . ?
Si6 C017 HF 109.5 . . ?
Si6 C017 HG 109.5 . . ?
H8 C017 HF 109.5 . . ?
H8 C017 HG 109.5 . . ?
HF C017 HG 109.5 . . ?
Si5 C018 H9 109.5 . . ?
Si5 C018 HH 109.5 . . ?
Si5 C018 HI 109.5 . . ?
H9 C018 HH 109.5 . . ?
H9 C018 HI 109.5 . . ?
HH C018 HI 109.5 . . ?
O1 C019 H01C 109.8 . . ?
O1 C019 H01D 109.8 . . ?
O1 C019 C01K 109.4(2) . . ?
H01C C019 H01D 108.2 . . ?
C01K C019 H01C 109.8 . . ?
C01K C019 H01D 109.8 . . ?
K2 C01A H01E 111.1 . . ?
C011 C01A K2 77.50(16) . . ?
C011 C01A H01E 119.7 . . ?
C01I C01A K2 81.95(17) . . ?
C01I C01A C011 120.7(2) . . ?
C01I C01A H01E 119.7 . . ?
C00L C01B H01F 107.4 . . ?
C00L C01B C01Z 112.7(2) . . ?
C00L C01B C021 110.9(2) . . ?
C01Z C01B H01F 107.4 . . ?
C021 C01B H01F 107.4 . . ?
C021 C01B C01Z 110.8(2) . . ?
Si5 C01C H10 109.5 . . ?
Si5 C01C HJ 109.5 . . ?
Si5 C01C HK 109.5 . . ?
H10 C01C HJ 109.5 . . ?
H10 C01C HK 109.5 . . ?
HJ C01C HK 109.5 . . ?
Si4 C01D H11 109.5 . . ?
Si4 C01D HL 109.5 . . ?
Si4 C01D HM 109.5 . . ?
H11 C01D HL 109.5 . . ?
H11 C01D HM 109.5 . . ?
HL C01D HM 109.5 . . ?
Si1 C01E H12 109.5 . . ?
Si1 C01E HN 109.5 . . ?
Si1 C01E HO 109.5 . . ?
H12 C01E HN 109.5 . . ?
H12 C01E HO 109.5 . . ?
HN C01E HO 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C01O C01F H01G 109.5 . . ?
C01O C01F H01H 109.5 . . ?
C01O C01F H01I 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C01J C01G H01J 109.5 . . ?
C01J C01G H01K 109.5 . . ?
C01J C01G H01L 109.5 . . ?
Si4 C01H H13 109.5 . . ?
Si4 C01H HP 109.5 . . ?
Si4 C01H HQ 109.5 . . ?
H13 C01H HP 109.5 . . ?
H13 C01H HQ 109.5 . . ?
HP C01H HQ 109.5 . . ?
K2 C01I H01M 115.3 . . ?
C00U C01I K2 81.58(16) . . ?
C00U C01I H01M 119.5 . . ?
C01A C01I K2 74.06(16) . . ?
C01A C01I C00U 121.1(3) . . ?
C01A C01I H01M 119.5 . . ?
O1 C01J C01G 109.6(2) . . ?
O1 C01J H01N 109.7 . . ?
O1 C01J H01O 109.7 . . ?
C01G C01J H01N 109.7 . . ?
C01G C01J H01O 109.7 . . ?
H01N C01J H01O 108.2 . . ?
C019 C01K H01P 109.5 . . ?
C019 C01K H01Q 109.5 . . ?
C019 C01K H01R 109.5 . . ?
H01P C01K H01Q 109.5 . . ?
H01P C01K H01R 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
Si3 C01L H14 109.5 . . ?
Si3 C01L HR 109.5 . . ?
Si3 C01L HS 109.5 . . ?
H14 C01L HR 109.5 . . ?
H14 C01L HS 109.5 . . ?
HR C01L HS 109.5 . . ?
Si6 C01M H15 109.5 . . ?
Si6 C01M HT 109.5 . . ?
Si6 C01M HU 109.5 . . ?
H15 C01M HT 109.5 . . ?
H15 C01M HU 109.5 . . ?
HT C01M HU 109.5 . . ?
Si2 C01N H16 109.5 . . ?
Si2 C01N HV 109.5 . . ?
Si2 C01N HW 109.5 . . ?
H16 C01N HV 109.5 . . ?
H16 C01N HW 109.5 . . ?
HV C01N HW 109.5 . . ?
O2 C01O C01F 109.8(2) . . ?
O2 C01O H01S 109.7 . . ?
O2 C01O H01T 109.7 . . ?
C01F C01O H01S 109.7 . . ?
C01F C01O H01T 109.7 . . ?
H01S C01O H01T 108.2 . . ?
O3 C01P H01U 109.8 . . ?
O3 C01P H01V 109.8 . . ?
O3 C01P C01X 109.4(2) . . ?
H01U C01P H01V 108.3 . . ?
C01X C01P H01U 109.8 . . ?
C01X C01P H01V 109.8 . . ?
Si6 C01Q H17 109.5 . . ?
Si6 C01Q HX 109.5 . . ?
Si6 C01Q HY 109.5 . . ?
H17 C01Q HX 109.5 . . ?
H17 C01Q HY 109.5 . . ?
HX C01Q HY 109.5 . . ?
Si1 C01R H18 109.5 . . ?
Si1 C01R HZ 109.5 . . ?
Si1 C01R H20 109.5 . . ?
H18 C01R HZ 109.5 . . ?
H18 C01R H20 109.5 . . ?
HZ C01R H20 109.5 . . ?
Si3 C01S H19 109.5 . . ?
Si3 C01S H21 109.5 . . ?
Si3 C01S H22 109.5 . . ?
H19 C01S H21 109.5 . . ?
H19 C01S H22 109.5 . . ?
H21 C01S H22 109.5 . . ?
C012 C01T H01W 109.5 . . ?
C012 C01T H01X 109.5 . . ?
C012 C01T H01Y 109.5 . . ?
H01W C01T H01X 109.5 . . ?
H01W C01T H01Y 109.5 . . ?
H01X C01T H01Y 109.5 . . ?
C00U C01U H01Z 107.5 . . ?
C00U C01U C020 110.3(2) . . ?
C020 C01U H01Z 107.5 . . ?
C025 C01U C00U 112.8(3) . . ?
C025 C01U H01Z 107.5 . . ?
C025 C01U C020 110.9(3) . . ?
C00N C01V H01 109.5 . . ?
C00N C01V H23 109.5 . . ?
C00N C01V H24 109.5 . . ?
H01 C01V H23 109.5 . . ?
H01 C01V H24 109.5 . . ?
H23 C01V H24 109.5 . . ?
C014 C01W H1 109.5 . . ?
C014 C01W H25 109.5 . . ?
C014 C01W H26 109.5 . . ?
H1 C01W H25 109.5 . . ?
H1 C01W H26 109.5 . . ?
H25 C01W H26 109.5 . . ?
C01P C01X H2 109.5 . . ?
C01P C01X H27 109.5 . . ?
C01P C01X H28 109.5 . . ?
H2 C01X H27 109.5 . . ?
H2 C01X H28 109.5 . . ?
H27 C01X H28 109.5 . . ?
C012 C01Y H3 109.5 . . ?
C012 C01Y H29 109.5 . . ?
C012 C01Y H30 109.5 . . ?
H3 C01Y H29 109.5 . . ?
H3 C01Y H30 109.5 . . ?
H29 C01Y H30 109.5 . . ?
C01B C01Z H4 109.5 . . ?
C01B C01Z H31 109.5 . . ?
C01B C01Z H32 109.5 . . ?
H4 C01Z H31 109.5 . . ?
H4 C01Z H32 109.5 . . ?
H31 C01Z H32 109.5 . . ?
C01U C020 H02A 109.5 . . ?
C01U C020 H02B 109.5 . . ?
C01U C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01B C021 H02D 109.5 . . ?
C01B C021 H02E 109.5 . . ?
C01B C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
O3 C022 H02G 109.9 . . ?
O3 C022 H02H 109.9 . . ?
O3 C022 C024 108.7(3) . . ?
H02G C022 H02H 108.3 . . ?
C024 C022 H02G 109.9 . . ?
C024 C022 H02H 109.9 . . ?
O4 C023 H02I 110.0 . . ?
O4 C023 H02J 110.0 . . ?
O4 C023 C026 108.5(3) . . ?
H02I C023 H02J 108.4 . . ?
C026 C023 H02I 110.0 . . ?
C026 C023 H02J 110.0 . . ?
C022 C024 H02K 109.5 . . ?
C022 C024 H02L 109.5 . . ?
C022 C024 H02M 109.5 . . ?
H02K C024 H02L 109.5 . . ?
H02K C024 H02M 109.5 . . ?
H02L C024 H02M 109.5 . . ?
C01U C025 H02N 109.5 . . ?
C01U C025 H02O 109.5 . . ?
C01U C025 H02P 109.5 . . ?
H02N C025 H02O 109.5 . . ?
H02N C025 H02P 109.5 . . ?
H02O C025 H02P 109.5 . . ?
C023 C026 H02Q 109.5 . . ?
C023 C026 H02R 109.5 . . ?
C023 C026 H02S 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
H02Q C026 H02S 109.5 . . ?
H02R C026 H02S 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
O4 C1AA H1AA 105.9 . . ?
O4 C1AA H1AB 105.9 . . ?
C0AA C1AA O4 125.7(9) . . ?
C0AA C1AA H1AA 105.9 . . ?
C0AA C1AA H1AB 105.9 . . ?
H1AA C1AA H1AB 106.2 . . ?
K2 C2A H2AA 90.8 . . ?
K2 C2A H2AB 154.0 . . ?
O4 C2A K2 46.6(3) . . ?
O4 C2A H2AA 108.7 . . ?
O4 C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C1A C2A K2 81.2(6) . . ?
C1A C2A O4 114.2(8) . . ?
C1A C2A H2AA 108.7 . . ?
C1A C2A H2AB 108.7 . . ?
C2A C1A H1AC 109.5 . . ?
C2A C1A H1AD 109.5 . . ?
C2A C1A H1AE 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H1AC C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 P1 C1 N2 -179.21(19) . . . . ?
K1 P1 C1 N1 2.3(2) . . . . ?
K1 O1 C019 C01K 20.3(3) . . . . ?
K1 O1 C01J C01G -30.1(3) . . . . ?
K1 O2 C014 C01W 10.9(3) . . . . ?
K1 O2 C01O C01F -1.3(3) . . . . ?
K1 C00L C00O C00R 68.4(2) . . . . ?
K1 C00L C00S N1 114.28(19) . . . . ?
K1 C00L C00S C00Q -69.0(2) . . . . ?
K1 C00L C01B C01Z 138.81(18) . . . . ?
K1 C00L C01B C021 14.0(3) . . . . ?
K1 C00O C00R C00Y 68.4(2) . . . . ?
K1 C00Q C00S N1 -113.58(19) . . . . ?
K1 C00Q C00S C00L 69.8(2) . . . . ?
K1 C00Q C00Y C00R -67.1(2) . . . . ?
K1 C00R C00Y C00Q 66.6(2) . . . . ?
K2 P1 C1 N2 3.6(2) . . . . ?
K2 P1 C1 N1 -174.94(18) . . . . ?
K2 O3 C01P C01X 57.8(2) . . . . ?
K2 O3 C022 C024 -65.5(3) . . . . ?
K2 O4 C023 C026 -21.4(4) . . . . ?
K2 O4 C1AA C0AA 9.9(15) . . . . ?
K2 O4 C2A C1A -49.0(11) . . . . ?
K2 C00P C00U C01I -63.5(2) . . . . ?
K2 C00P C00U C01U 118.3(2) . . . . ?
K2 C00P C00X C011 65.9(2) . . . . ?
K2 C00P C00X C012 -113.3(2) . . . . ?
K2 C00U C01I C01A -65.6(2) . . . . ?
K2 C00U C01U C020 -155.45(19) . . . . ?
K2 C00U C01U C025 -30.8(3) . . . . ?
K2 C00X C011 C01A 70.2(2) . . . . ?
K2 C00X C012 C01T 8.0(3) . . . . ?
K2 C00X C012 C01Y 133.62(19) . . . . ?
K2 C011 C01A C01I 72.6(3) . . . . ?
K2 C01A C01I C00U 69.5(2) . . . . ?
N2 C00P C00U K2 -114.6(2) . . . . ?
N2 C00P C00U C01I -178.1(2) . . . . ?
N2 C00P C00U C01U 3.7(4) . . . . ?
N2 C00P C00X K2 112.28(19) . . . . ?
N2 C00P C00X C011 178.2(2) . . . . ?
N2 C00P C00X C012 -1.0(3) . . . . ?
N2 C3 C2 N1 -26.3(2) . . . . ?
C1 N2 C00P K2 -19.3(3) . . . . ?
C1 N2 C00P C00U 75.2(3) . . . . ?
C1 N2 C00P C00X -106.9(3) . . . . ?
C1 N2 C3 C2 23.4(3) . . . . ?
C1 N1 C00S K1 -18.6(3) . . . . ?
C1 N1 C00S C00L -110.5(2) . . . . ?
C1 N1 C00S C00Q 72.8(3) . . . . ?
C1 N1 C2 C3 23.8(3) . . . . ?
C00L C00O C00R K1 -68.7(2) . . . . ?
C00L C00O C00R C00Y -0.2(4) . . . . ?
C00M Si2 N4 Mn1 -5.16(16) . . . . ?
C00M Si2 N4 Si1 170.23(13) . . . . ?
C00N C00Q C00S K1 111.5(2) . . . . ?
C00N C00Q C00S N1 -2.1(3) . . . . ?
C00N C00Q C00S C00L -178.7(2) . . . . ?
C00N C00Q C00Y K1 -112.3(2) . . . . ?
C00N C00Q C00Y C00R -179.4(2) . . . . ?
C00O C00L C00S K1 67.0(2) . . . . ?
C00O C00L C00S N1 -178.7(2) . . . . ?
C00O C00L C00S C00Q -2.0(3) . . . . ?
C00O C00L C01B C01Z 48.7(3) . . . . ?
C00O C00L C01B C021 -76.1(3) . . . . ?
C00O C00R C00Y K1 -68.4(2) . . . . ?
C00O C00R C00Y C00Q -1.8(4) . . . . ?
C00P N2 C1 P1 11.5(3) . . . . ?
C00P N2 C1 N1 -169.7(2) . . . . ?
C00P N2 C3 C2 -176.0(2) . . . . ?
C00P C00U C01I K2 63.9(2) . . . . ?
C00P C00U C01I C01A -1.7(4) . . . . ?
C00P C00U C01U C020 112.8(3) . . . . ?
C00P C00U C01U C025 -122.6(3) . . . . ?
C00P C00X C011 K2 -68.8(2) . . . . ?
C00P C00X C011 C01A 1.4(4) . . . . ?
C00P C00X C012 C01T 100.7(3) . . . . ?
C00P C00X C012 C01Y -133.7(2) . . . . ?
C00S N1 C1 P1 11.8(3) . . . . ?
C00S N1 C1 N2 -167.1(2) . . . . ?
C00S N1 C2 C3 -178.3(2) . . . . ?
C00S C00L C00O K1 -66.30(19) . . . . ?
C00S C00L C00O C00R 2.1(4) . . . . ?
C00S C00L C01B C01Z -132.8(2) . . . . ?
C00S C00L C01B C021 102.4(3) . . . . ?
C00S C00Q C00Y K1 68.90(19) . . . . ?
C00S C00Q C00Y C00R 1.8(3) . . . . ?
C00T Si4 N3 Mn1 6.96(17) . . . . ?
C00T Si4 N3 Si3 -173.25(14) . . . . ?
C00U C00P C00X K2 -69.9(2) . . . . ?
C00U C00P C00X C011 -3.9(4) . . . . ?
C00U C00P C00X C012 176.8(2) . . . . ?
C00V C00N C00Q K1 -163.89(16) . . . . ?
C00V C00N C00Q C00S 106.2(3) . . . . ?
C00V C00N C00Q C00Y -72.6(3) . . . . ?
C00W Si3 N3 Mn1 9.62(16) . . . . ?
C00W Si3 N3 Si4 -170.17(14) . . . . ?
C00X C00P C00U K2 67.6(2) . . . . ?
C00X C00P C00U C01I 4.1(4) . . . . ?
C00X C00P C00U C01U -174.1(2) . . . . ?
C00X C011 C01A K2 -71.8(2) . . . . ?
C00X C011 C01A C01I 0.9(4) . . . . ?
C00Y C00Q C00S K1 -69.71(19) . . . . ?
C00Y C00Q C00S N1 176.7(2) . . . . ?
C00Y C00Q C00S C00L 0.1(3) . . . . ?
C3 N2 C1 P1 171.89(18) . . . . ?
C3 N2 C1 N1 -9.3(3) . . . . ?
C3 N2 C00P K2 -178.23(16) . . . . ?
C3 N2 C00P C00U -83.7(3) . . . . ?
C3 N2 C00P C00X 94.2(3) . . . . ?
C2 N1 C1 P1 168.82(19) . . . . ?
C2 N1 C1 N2 -10.0(2) . . . . ?
C2 N1 C00S K1 -174.11(16) . . . . ?
C2 N1 C00S C00L 94.0(3) . . . . ?
C2 N1 C00S C00Q -82.7(3) . . . . ?
C011 C00X C012 C01T -78.5(3) . . . . ?
C011 C00X C012 C01Y 47.1(3) . . . . ?
C011 C01A C01I K2 -70.2(2) . . . . ?
C011 C01A C01I C00U -0.7(4) . . . . ?
C012 C00X C011 K2 110.5(2) . . . . ?
C012 C00X C011 C01A -179.4(2) . . . . ?
C013 Si5 N5 Mn1 -130.23(13) . . . . ?
C013 Si5 N5 Si6 45.81(17) . . . . ?
C014 O2 C01O C01F -174.5(2) . . . . ?
C015 Si1 N4 Mn1 -147.28(12) . . . . ?
C015 Si1 N4 Si2 37.20(18) . . . . ?
C016 Si2 N4 Mn1 -125.53(13) . . . . ?
C016 Si2 N4 Si1 49.86(17) . . . . ?
C017 Si6 N5 Mn1 -143.85(12) . . . . ?
C017 Si6 N5 Si5 40.00(17) . . . . ?
C018 Si5 N5 Mn1 -10.31(15) . . . . ?
C018 Si5 N5 Si6 165.73(13) . . . . ?
C019 O1 C01J C01G 169.1(2) . . . . ?
C01B C00L C00O K1 112.3(2) . . . . ?
C01B C00L C00O C00R -179.4(2) . . . . ?
C01B C00L C00S K1 -111.5(2) . . . . ?
C01B C00L C00S N1 2.7(3) . . . . ?
C01B C00L C00S C00Q 179.4(2) . . . . ?
C01C Si5 N5 Mn1 108.66(13) . . . . ?
C01C Si5 N5 Si6 -75.30(16) . . . . ?
C01D Si4 N3 Mn1 -112.43(14) . . . . ?
C01D Si4 N3 Si3 67.35(18) . . . . ?
C01E Si1 N4 Mn1 -28.84(16) . . . . ?
C01E Si1 N4 Si2 155.64(14) . . . . ?
C01H Si4 N3 Mn1 126.82(13) . . . . ?
C01H Si4 N3 Si3 -53.39(18) . . . . ?
C01I C00U C01U C020 -65.3(3) . . . . ?
C01I C00U C01U C025 59.3(3) . . . . ?
C01J O1 C019 C01K -178.7(2) . . . . ?
C01L Si3 N3 Mn1 -108.81(13) . . . . ?
C01L Si3 N3 Si4 71.40(17) . . . . ?
C01M Si6 N5 Mn1 -24.74(15) . . . . ?
C01M Si6 N5 Si5 159.11(13) . . . . ?
C01N Si2 N4 Mn1 113.89(13) . . . . ?
C01N Si2 N4 Si1 -70.72(17) . . . . ?
C01O O2 C014 C01W -177.1(2) . . . . ?
C01P O3 C022 C024 169.1(2) . . . . ?
C01Q Si6 N5 Mn1 94.24(14) . . . . ?
C01Q Si6 N5 Si5 -81.91(16) . . . . ?
C01R Si1 N4 Mn1 91.16(15) . . . . ?
C01R Si1 N4 Si2 -84.36(17) . . . . ?
C01S Si3 N3 Mn1 131.40(13) . . . . ?
C01S Si3 N3 Si4 -48.39(19) . . . . ?
C01U C00U C01I K2 -117.9(2) . . . . ?
C01U C00U C01I C01A 176.5(3) . . . . ?
C01V C00N C00Q K1 -39.8(2) . . . . ?
C01V C00N C00Q C00S -129.8(2) . . . . ?
C01V C00N C00Q C00Y 51.5(3) . . . . ?
C022 O3 C01P C01X -175.8(2) . . . . ?
C023 O4 C1AA C0AA 160.5(12) . . . . ?
C023 O4 C2A K2 -176.1(6) . . . . ?
C023 O4 C2A C1A 134.9(8) . . . . ?
C1AA O4 C023 C026 -172.1(4) . . . . ?
C2A O4 C023 C026 154.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b_sidipppk2_fel3
_database_code_depnum_ccdc_archive 'CCDC 2113240'
loop_
_audit_author_name
_audit_author_address
'Ruth Weller'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H54 Fe N3 Si6, C43 H78 K2 N2 O4 P'
_chemical_formula_sum            'C61 H132 Fe K2 N5 O4 P Si6'
_chemical_formula_weight         1333.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9890(17)
_cell_length_b                   26.471(3)
_cell_length_c                   18.6846(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.571(8)
_cell_angle_gamma                90
_cell_volume                     8168.0(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14385
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
X-Area X-Red 1.63.4.0 (STOE, 2017)  Statistics over combined scale factors for x file reflections:
       min. = 0.780 (run 2)   max. = 1.615 (run 2)    spread = 0.8
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1788
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7852
_reflns_number_total             14385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area X-Red 1.65.2.0 (STOE, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14385
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H02H-H0AB
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C3AA(0.5) H3AA(0.5)
 H3AB(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00V(H00V), C01H(H01H), C01Q(H01Q)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C01I(H01G,H01I), C01N(H01J,H01K), C01P(H01O,H01P),
 C01T(H01X,H01Y), C01V(H01,H25), C022(H02G,H02H), C023(H02I,H02J), C3AA(H3AA,
 H3AB), C0AA(H0AA,H0AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00X(H00X), C013(H013), C017(H017), C019(H019)
5.d Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F), C00Y(H00G,H00H,H00I), C010(H5,H,
 HA), C011(H6,HB,HC), C012(H7,HD,HE), C014(H8,HF,HG), C015(H9,HH,HI), C018(H10,
 HJ,HK), C01A(H11,HL,HM), C01B(H12,HN,HO), C01C(H13,HP,HQ), C01D(H14,HR,HS),
 C01E(H01A,H01B,H01C), C01F(H01D,H01E,H01F), C01G(H15,HT,HU), C01J(H16,HV,HW),
 C01K(H17,HX,HY), C01L(H18,HZ,H20), C01M(H19,H21,H22), C01O(H01L,H01M,H01N),
 C01R(H01R,H01S,H01T), C01S(H01U,H01V,H01W), C01U(H01Z,H23,H24), C01W(H1,H26,
 H27), C01X(H2,H28,H29), C01Y(H3,H30,H31), C01Z(H4,H32,H33), C020(H02A,H02B,
 H02C), C021(H02D,H02E,H02F), C024(H02K,H02L,H02M), C025(H02N,H02O,H02P),
 C026(H02Q,H02R,H02S), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76158(3) 0.49138(2) 0.77930(3) 0.02644(15) Uani 1 1 d . . . . .
K2 K 0.27534(6) 0.86621(3) 0.82818(6) 0.0428(3) Uani 1 1 d . . . . .
K1 K 0.36459(7) 0.71278(4) 0.62453(6) 0.0559(3) Uani 1 1 d . . . . .
Si00 Si 0.88757(7) 0.56153(4) 0.72179(6) 0.0301(3) Uani 1 1 d . . . . .
Si1 Si 0.73384(7) 0.39263(4) 0.68091(6) 0.0327(3) Uani 1 1 d . . . . .
Si2 Si 0.79759(7) 0.60569(4) 0.82694(6) 0.0338(3) Uani 1 1 d . . . . .
Si3 Si 0.84638(7) 0.44487(4) 0.93517(6) 0.0354(3) Uani 1 1 d . . . . .
Si4 Si 0.66552(7) 0.45410(4) 0.89825(6) 0.0356(3) Uani 1 1 d . . . . .
P1 P 0.29636(7) 0.75869(4) 0.75648(7) 0.0395(3) Uani 1 1 d . . . . .
Si5 Si 0.64265(7) 0.48569(4) 0.61857(6) 0.0312(3) Uani 1 1 d . . . . .
O3 O 0.42588(17) 0.89579(11) 0.90087(16) 0.0450(8) Uani 1 1 d . . . . .
O4 O 0.24689(18) 0.95885(11) 0.75271(17) 0.0477(8) Uani 1 1 d . . . . .
N2 N 0.25298(19) 0.66057(11) 0.78865(18) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.21311(19) 0.71797(11) 0.85697(18) 0.0304(8) Uani 1 1 d . . . . .
O2 O 0.3125(2) 0.80615(11) 0.55876(18) 0.0522(8) Uani 1 1 d . . . . .
N4 N 0.71146(18) 0.45543(11) 0.68638(17) 0.0271(7) Uani 1 1 d . . . . .
N5 N 0.75746(19) 0.46122(12) 0.87650(17) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.81684(19) 0.55704(11) 0.77311(17) 0.0288(7) Uani 1 1 d . . . . .
C1 C 0.2548(2) 0.71295(13) 0.8009(2) 0.0273(9) Uani 1 1 d . . . . .
C00K C 0.2263(2) 0.78442(14) 0.9480(2) 0.0312(9) Uani 1 1 d . . . . .
C00L C 0.2984(2) 0.63703(13) 0.7430(2) 0.0309(9) Uani 1 1 d . . . . .
C3 C 0.2212(2) 0.63169(14) 0.8417(2) 0.0300(9) Uani 1 1 d . . . . .
H3A H 0.265238 0.617635 0.880965 0.036 Uiso 1 1 calc R U . . .
H3B H 0.185749 0.603853 0.817610 0.036 Uiso 1 1 calc R U . . .
O1 O 0.5058(2) 0.71880(16) 0.5814(2) 0.0822(12) Uani 1 1 d . . . . .
C00O C 0.1994(3) 0.83118(15) 0.9699(2) 0.0385(10) Uani 1 1 d . . . . .
H00O H 0.226018 0.845476 1.015837 0.046 Uiso 1 1 calc R U . . .
C00P C 0.1861(2) 0.76601(14) 0.8785(2) 0.0306(9) Uani 1 1 d . . . . .
C00Q C 0.1349(3) 0.85644(15) 0.9254(2) 0.0382(10) Uani 1 1 d . . . . .
H00Q H 0.117587 0.887818 0.941064 0.046 Uiso 1 1 calc R U . . .
C00R C 0.0767(2) 0.76935(15) 0.7589(2) 0.0361(10) Uani 1 1 d . . . . .
H00R H 0.110595 0.741272 0.746438 0.043 Uiso 1 1 calc R U . . .
C00S C 0.1209(2) 0.79049(14) 0.8330(2) 0.0316(9) Uani 1 1 d . . . . .
C00T C 0.9370(2) 0.46968(16) 0.9058(2) 0.0373(10) Uani 1 1 d . . . . .
H00A H 0.936786 0.456909 0.856522 0.056 Uiso 1 1 calc R U . . .
H00B H 0.986339 0.458459 0.940666 0.056 Uiso 1 1 calc R U . . .
H00C H 0.935198 0.506688 0.904770 0.056 Uiso 1 1 calc R U . . .
C00U C 0.9087(2) 0.49987(14) 0.6811(2) 0.0360(10) Uani 1 1 d . . . . .
H00D H 0.930911 0.475952 0.720692 0.054 Uiso 1 1 calc R U . . .
H00E H 0.947883 0.505080 0.650775 0.054 Uiso 1 1 calc R U . . .
H00F H 0.858266 0.486283 0.650430 0.054 Uiso 1 1 calc R U . . .
C00V C 0.2969(3) 0.75692(16) 0.9971(2) 0.0397(11) Uani 1 1 d . . . . .
H00V H 0.297151 0.721789 0.977452 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1733(3) 0.67172(14) 0.8717(2) 0.0355(10) Uani 1 1 d . . . . .
H2A H 0.115477 0.671375 0.845363 0.043 Uiso 1 1 calc R U . . .
H2B H 0.177685 0.667115 0.925026 0.043 Uiso 1 1 calc R U . . .
C00X C 0.0956(2) 0.83649(14) 0.8587(2) 0.0363(10) Uani 1 1 d . . . . .
H00X H 0.050649 0.853972 0.829299 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.6827(3) 0.49942(15) 0.5350(2) 0.0399(11) Uani 1 1 d . . . . .
H00G H 0.729667 0.521899 0.548637 0.060 Uiso 1 1 calc R U . . .
H00H H 0.640385 0.515790 0.497437 0.060 Uiso 1 1 calc R U . . .
H00I H 0.698889 0.467750 0.515404 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.3820(3) 0.62926(14) 0.7687(3) 0.0388(11) Uani 1 1 d . . . . .
C010 C 0.6484(3) 0.49766(18) 0.9733(2) 0.0496(12) Uani 1 1 d . . . . .
H5 H 0.686368 0.489118 1.019797 0.074 Uiso 1 1 calc R U . . .
H H 0.592739 0.493749 0.978740 0.074 Uiso 1 1 calc R U . . .
HA H 0.657160 0.532717 0.960139 0.074 Uiso 1 1 calc R U . . .
C011 C 0.5469(2) 0.44835(17) 0.5856(2) 0.0454(11) Uani 1 1 d . . . . .
H6 H 0.559527 0.416115 0.565015 0.068 Uiso 1 1 calc R U . . .
HB H 0.509171 0.467545 0.547477 0.068 Uiso 1 1 calc R U . . .
HC H 0.521924 0.441923 0.626952 0.068 Uiso 1 1 calc R U . . .
C012 C 0.5797(3) 0.46570(17) 0.8179(2) 0.0442(11) Uani 1 1 d . . . . .
H7 H 0.578673 0.501488 0.804312 0.066 Uiso 1 1 calc R U . . .
HD H 0.528791 0.456767 0.830790 0.066 Uiso 1 1 calc R U . . .
HE H 0.586469 0.444977 0.776328 0.066 Uiso 1 1 calc R U . . .
C013 C 0.4235(3) 0.60651(16) 0.7207(3) 0.0461(12) Uani 1 1 d . . . . .
H013 H 0.480246 0.601222 0.736482 0.055 Uiso 1 1 calc R U . . .
C014 C 0.9881(2) 0.58564(16) 0.7753(2) 0.0419(11) Uani 1 1 d . . . . .
H8 H 0.981540 0.619817 0.793219 0.063 Uiso 1 1 calc R U . . .
HF H 1.026356 0.586433 0.743367 0.063 Uiso 1 1 calc R U . . .
HG H 1.008953 0.563268 0.817257 0.063 Uiso 1 1 calc R U . . .
C015 C 0.8565(3) 0.60574(16) 0.6417(2) 0.0433(11) Uani 1 1 d . . . . .
H9 H 0.801352 0.597614 0.614411 0.065 Uiso 1 1 calc R U . . .
HH H 0.893740 0.602119 0.609080 0.065 Uiso 1 1 calc R U . . .
HI H 0.858278 0.640595 0.659670 0.065 Uiso 1 1 calc R U . . .
C016 C 0.2567(3) 0.62004(15) 0.6739(2) 0.0384(10) Uani 1 1 d . . . . .
C017 C 0.3012(3) 0.59764(17) 0.6277(3) 0.0505(12) Uani 1 1 d . . . . .
H017 H 0.274292 0.586492 0.579928 0.061 Uiso 1 1 calc R U . . .
C018 C 0.8068(3) 0.66976(16) 0.7874(3) 0.0457(12) Uani 1 1 d . . . . .
H10 H 0.862886 0.675279 0.784040 0.069 Uiso 1 1 calc R U . . .
HJ H 0.791674 0.695568 0.819326 0.069 Uiso 1 1 calc R U . . .
HK H 0.770777 0.671996 0.738189 0.069 Uiso 1 1 calc R U . . .
C019 C 0.3838(3) 0.59181(18) 0.6515(3) 0.0540(13) Uani 1 1 d . . . . .
H019 H 0.413530 0.577373 0.619473 0.065 Uiso 1 1 calc R U . . .
C01A C 0.6912(3) 0.60326(16) 0.8388(3) 0.0466(12) Uani 1 1 d . . . . .
H11 H 0.653428 0.610996 0.791760 0.070 Uiso 1 1 calc R U . . .
HL H 0.684574 0.628123 0.875796 0.070 Uiso 1 1 calc R U . . .
HM H 0.679802 0.569380 0.854975 0.070 Uiso 1 1 calc R U . . .
C01B C 0.8538(3) 0.46727(18) 1.0320(2) 0.0477(12) Uani 1 1 d . . . . .
H12 H 0.847131 0.504037 1.032151 0.072 Uiso 1 1 calc R U . . .
HN H 0.906931 0.458189 1.062892 0.072 Uiso 1 1 calc R U . . .
HO H 0.811222 0.451239 1.051576 0.072 Uiso 1 1 calc R U . . .
C01C C 0.6121(3) 0.54864(15) 0.6478(2) 0.0402(11) Uani 1 1 d . . . . .
H13 H 0.583159 0.544170 0.686920 0.060 Uiso 1 1 calc R U . . .
HP H 0.576656 0.565526 0.605610 0.060 Uiso 1 1 calc R U . . .
HQ H 0.660506 0.569316 0.666097 0.060 Uiso 1 1 calc R U . . .
C01D C 0.8637(3) 0.37481(16) 0.9449(3) 0.0486(12) Uani 1 1 d . . . . .
H14 H 0.816397 0.358682 0.956702 0.073 Uiso 1 1 calc R U . . .
HR H 0.911711 0.368198 0.984585 0.073 Uiso 1 1 calc R U . . .
HS H 0.872144 0.361038 0.898619 0.073 Uiso 1 1 calc R U . . .
C01E C -0.0053(3) 0.74660(16) 0.7629(3) 0.0448(11) Uani 1 1 d . . . . .
H01A H 0.002914 0.721186 0.802086 0.067 Uiso 1 1 calc R U . . .
H01B H -0.030468 0.730695 0.715693 0.067 Uiso 1 1 calc R U . . .
H01C H -0.040768 0.773398 0.773436 0.067 Uiso 1 1 calc R U . . .
C01F C 0.2891(3) 0.75258(16) 1.0768(2) 0.0500(12) Uani 1 1 d . . . . .
H01D H 0.293731 0.786203 1.099348 0.075 Uiso 1 1 calc R U . . .
H01E H 0.332163 0.730745 1.104505 0.075 Uiso 1 1 calc R U . . .
H01F H 0.236236 0.738000 1.077591 0.075 Uiso 1 1 calc R U . . .
C01G C 0.7365(3) 0.37185(17) 0.5848(2) 0.0484(12) Uani 1 1 d . . . . .
H15 H 0.683805 0.378460 0.551345 0.073 Uiso 1 1 calc R U . . .
HT H 0.748371 0.335615 0.584995 0.073 Uiso 1 1 calc R U . . .
HU H 0.778637 0.390680 0.568331 0.073 Uiso 1 1 calc R U . . .
C01H C 0.1656(3) 0.62670(17) 0.6479(2) 0.0467(12) Uani 1 1 d . . . . .
H01H H 0.144743 0.634577 0.692439 0.056 Uiso 1 1 calc R U . . .
C01I C 0.3465(3) 0.84659(18) 0.6078(3) 0.0569(14) Uani 1 1 d . . . . .
H01G H 0.328138 0.843858 0.654214 0.068 Uiso 1 1 calc R U . . .
H01I H 0.328325 0.879574 0.584813 0.068 Uiso 1 1 calc R U . . .
C01J C 0.6493(3) 0.38886(17) 0.9324(3) 0.0500(12) Uani 1 1 d . . . . .
H16 H 0.657396 0.363731 0.896307 0.075 Uiso 1 1 calc R U . . .
HV H 0.594038 0.386107 0.939313 0.075 Uiso 1 1 calc R U . . .
HW H 0.688086 0.382792 0.979476 0.075 Uiso 1 1 calc R U . . .
C01K C 0.6605(3) 0.35006(16) 0.7115(3) 0.0494(12) Uani 1 1 d . . . . .
H17 H 0.660717 0.357294 0.762937 0.074 Uiso 1 1 calc R U . . .
HX H 0.676250 0.314800 0.706895 0.074 Uiso 1 1 calc R U . . .
HY H 0.606071 0.355713 0.680581 0.074 Uiso 1 1 calc R U . . .
C01L C 0.8364(3) 0.37676(16) 0.7385(3) 0.0466(12) Uani 1 1 d . . . . .
H18 H 0.877453 0.396271 0.721406 0.070 Uiso 1 1 calc R U . . .
HZ H 0.846688 0.340593 0.734195 0.070 Uiso 1 1 calc R U . . .
H20 H 0.838737 0.385093 0.790049 0.070 Uiso 1 1 calc R U . . .
C01M C 0.8648(3) 0.60629(18) 0.9215(3) 0.0543(13) Uani 1 1 d . . . . .
H19 H 0.857057 0.575022 0.947073 0.081 Uiso 1 1 calc R U . . .
H21 H 0.851159 0.635330 0.948782 0.081 Uiso 1 1 calc R U . . .
H22 H 0.921364 0.608817 0.918213 0.081 Uiso 1 1 calc R U . . .
C01N C 0.5031(3) 0.87443(19) 0.9025(3) 0.0522(13) Uani 1 1 d . . . . .
H01J H 0.526588 0.860517 0.952066 0.063 Uiso 1 1 calc R U . . .
H01K H 0.539960 0.901081 0.892351 0.063 Uiso 1 1 calc R U . . .
C01O C 0.0663(3) 0.80836(19) 0.6971(3) 0.0594(14) Uani 1 1 d . . . . .
H01L H 0.030930 0.835651 0.706232 0.089 Uiso 1 1 calc R U . . .
H01M H 0.041947 0.792146 0.649911 0.089 Uiso 1 1 calc R U . . .
H01N H 0.119275 0.822288 0.695411 0.089 Uiso 1 1 calc R U . . .
C01P C 0.1717(3) 0.98397(18) 0.7416(3) 0.0525(13) Uani 1 1 d . . . . .
H01O H 0.138893 0.977097 0.691324 0.063 Uiso 1 1 calc R U . . .
H01P H 0.180399 1.020888 0.746981 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.4257(3) 0.64275(17) 0.8468(3) 0.0508(13) Uani 1 1 d . . . . .
H01Q H 0.385143 0.658448 0.871008 0.061 Uiso 1 1 calc R U . . .
C01R C 0.1282(3) 0.96503(19) 0.7980(3) 0.0571(14) Uani 1 1 d . . . . .
H01R H 0.114167 0.929338 0.788633 0.086 Uiso 1 1 calc R U . . .
H01S H 0.078625 0.984751 0.794693 0.086 Uiso 1 1 calc R U . . .
H01T H 0.163444 0.968700 0.847409 0.086 Uiso 1 1 calc R U . . .
C01S C 0.3475(3) 0.95457(18) 0.9529(3) 0.0559(13) Uani 1 1 d . . . . .
H01U H 0.318897 0.964658 0.903163 0.084 Uiso 1 1 calc R U . . .
H01V H 0.351385 0.983561 0.986214 0.084 Uiso 1 1 calc R U . . .
H01W H 0.317704 0.927220 0.970152 0.084 Uiso 1 1 calc R U . . .
C01T C 0.4310(3) 0.93662(19) 0.9519(3) 0.0566(13) Uani 1 1 d . . . . .
H01X H 0.462388 0.964732 0.937266 0.068 Uiso 1 1 calc R U . . .
H01Y H 0.459443 0.925262 1.001711 0.068 Uiso 1 1 calc R U . . .
C01U C 0.3783(3) 0.95760(19) 0.7248(3) 0.0594(14) Uani 1 1 d . . . . .
H01Z H 0.407133 0.966562 0.686897 0.089 Uiso 1 1 calc R U . . .
H23 H 0.377709 0.920779 0.730142 0.089 Uiso 1 1 calc R U . . .
H24 H 0.405675 0.972909 0.771753 0.089 Uiso 1 1 calc R U . . .
C01V C 0.2922(3) 0.97693(18) 0.7024(3) 0.0552(13) Uani 1 1 d . . . . .
H01 H 0.292344 1.014332 0.702277 0.066 Uiso 1 1 calc R U . . .
H25 H 0.266675 0.965220 0.651950 0.066 Uiso 1 1 calc R U . . .
C01W C 0.4586(3) 0.5955(2) 0.8910(3) 0.0654(15) Uani 1 1 d . . . . .
H1 H 0.413608 0.572913 0.893460 0.098 Uiso 1 1 calc R U . . .
H26 H 0.487121 0.605287 0.940933 0.098 Uiso 1 1 calc R U . . .
H27 H 0.496224 0.577962 0.866898 0.098 Uiso 1 1 calc R U . . .
C01X C 0.1444(3) 0.67222(18) 0.5954(3) 0.0634(15) Uani 1 1 d . . . . .
H2 H 0.171199 0.702568 0.619629 0.095 Uiso 1 1 calc R U . . .
H28 H 0.085633 0.677365 0.582896 0.095 Uiso 1 1 calc R U . . .
H29 H 0.162894 0.665667 0.550410 0.095 Uiso 1 1 calc R U . . .
C01Y C 0.4962(3) 0.83345(19) 0.8465(3) 0.0706(17) Uani 1 1 d . . . . .
H3 H 0.476631 0.847714 0.797115 0.106 Uiso 1 1 calc R U . . .
H30 H 0.457981 0.807775 0.855286 0.106 Uiso 1 1 calc R U . . .
H31 H 0.549405 0.817948 0.850328 0.106 Uiso 1 1 calc R U . . .
C01Z C 0.4361(3) 0.8431(2) 0.6235(3) 0.0663(15) Uani 1 1 d . . . . .
H4 H 0.453379 0.841744 0.577059 0.099 Uiso 1 1 calc R U . . .
H32 H 0.454104 0.812434 0.652122 0.099 Uiso 1 1 calc R U . . .
H33 H 0.460088 0.872764 0.651767 0.099 Uiso 1 1 calc R U . . .
C020 C 0.3769(3) 0.7812(2) 0.9935(3) 0.0626(15) Uani 1 1 d . . . . .
H02A H 0.384296 0.778825 0.943120 0.094 Uiso 1 1 calc R U . . .
H02B H 0.421357 0.763622 1.027178 0.094 Uiso 1 1 calc R U . . .
H02C H 0.376630 0.816801 1.007783 0.094 Uiso 1 1 calc R U . . .
C021 C 0.1223(3) 0.57839(19) 0.6137(3) 0.0639(15) Uani 1 1 d . . . . .
H02D H 0.136985 0.571235 0.567028 0.096 Uiso 1 1 calc R U . . .
H02E H 0.063558 0.583135 0.604651 0.096 Uiso 1 1 calc R U . . .
H02F H 0.138683 0.549998 0.647568 0.096 Uiso 1 1 calc R U . . .
C022 C 0.5138(4) 0.7381(2) 0.5127(3) 0.0730(18) Uani 1 1 d . . . . .
H02G H 0.553779 0.717720 0.494260 0.088 Uiso 1 1 calc R U . . .
H02H H 0.533664 0.773385 0.518810 0.088 Uiso 1 1 calc DR U . . .
C023 C 0.2255(3) 0.8090(2) 0.5353(3) 0.0673(16) Uani 1 1 d . . . . .
H02I H 0.208717 0.843381 0.517115 0.081 Uiso 1 1 calc R U . . .
H02J H 0.200743 0.801360 0.577037 0.081 Uiso 1 1 calc R U . . .
C024 C 0.1981(4) 0.7709(2) 0.4746(3) 0.0731(17) Uani 1 1 d . . . . .
H02K H 0.219897 0.780155 0.432236 0.110 Uiso 1 1 calc R U . . .
H02L H 0.138843 0.770566 0.459875 0.110 Uiso 1 1 calc R U . . .
H02M H 0.217867 0.737329 0.492231 0.110 Uiso 1 1 calc R U . . .
C025 C 0.4362(4) 0.7365(2) 0.4599(3) 0.0778(17) Uani 1 1 d . . . . .
H02N H 0.442750 0.747916 0.411757 0.117 Uiso 1 1 calc R U . . .
H02O H 0.397863 0.758760 0.476517 0.117 Uiso 1 1 calc R U . . .
H02P H 0.415401 0.701852 0.455850 0.117 Uiso 1 1 calc R U . . .
C026 C 0.4931(3) 0.6812(2) 0.8496(4) 0.086(2) Uani 1 1 d . . . . .
H02Q H 0.536090 0.666047 0.829733 0.129 Uiso 1 1 calc R U . . .
H02R H 0.515266 0.691504 0.900765 0.129 Uiso 1 1 calc R U . . .
H02S H 0.471240 0.710869 0.820174 0.129 Uiso 1 1 calc R U . . .
C2AA C 0.5805(12) 0.7198(7) 0.7102(10) 0.088(6) Uani 0.5 1 d . U P A 1
H2AA H 0.546271 0.750021 0.704935 0.133 Uiso 0.5 1 calc R U P A 1
H2AB H 0.637215 0.729432 0.729221 0.133 Uiso 0.5 1 calc R U P A 1
H2AC H 0.564165 0.696259 0.744594 0.133 Uiso 0.5 1 calc R U P A 1
C3AA C 0.5712(8) 0.6956(5) 0.6392(8) 0.083(4) Uani 0.5 1 d . U P A 1
H3AA H 0.558840 0.659403 0.643835 0.100 Uiso 0.5 1 calc R U P A 1
H3AB H 0.622946 0.697943 0.623729 0.100 Uiso 0.5 1 calc R U P A 1
C0AA C 0.5885(7) 0.7313(5) 0.6315(7) 0.061(3) Uani 0.5 1 d . U P A 2
H0AA H 0.625674 0.704671 0.621967 0.073 Uiso 0.5 1 calc R U P A 2
H0AB H 0.606007 0.763025 0.611740 0.073 Uiso 0.5 1 calc DR U P A 2
C1AA C 0.6017(10) 0.7358(6) 0.6873(10) 0.073(5) Uani 0.5 1 d . U P A 2
H1AA H 0.571129 0.764511 0.699885 0.110 Uiso 0.5 1 calc R U P A 2
H1AB H 0.659801 0.742036 0.705400 0.110 Uiso 0.5 1 calc R U P A 2
H1AC H 0.586713 0.705047 0.710220 0.110 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.988(3) . ?
Fe1 N5 2.000(3) . ?
Fe1 N3 1.992(3) . ?
K2 P1 3.2011(15) . ?
K2 O3 2.714(3) . ?
K2 O4 2.814(3) . ?
K2 C00K 3.357(4) . ?
K2 C00O 3.337(4) . ?
K2 C00P 3.299(4) . ?
K2 C00Q 3.331(4) . ?
K2 C00S 3.320(4) . ?
K2 C00X 3.329(4) . ?
K1 P1 3.1999(16) . ?
K1 O2 2.809(3) . ?
K1 C00L 3.369(4) . ?
K1 O1 2.709(4) . ?
K1 C00Z 3.444(4) . ?
K1 C013 3.362(4) . ?
K1 C016 3.321(4) . ?
K1 C017 3.238(5) . ?
K1 C019 3.246(5) . ?
Si00 N3 1.708(3) . ?
Si00 C00U 1.871(4) . ?
Si00 C014 1.877(4) . ?
Si00 C015 1.876(4) . ?
Si1 N4 1.714(3) . ?
Si1 C01G 1.888(4) . ?
Si1 C01K 1.866(4) . ?
Si1 C01L 1.868(4) . ?
Si2 N3 1.712(3) . ?
Si2 C018 1.871(4) . ?
Si2 C01A 1.874(4) . ?
Si2 C01M 1.864(5) . ?
Si3 N5 1.701(3) . ?
Si3 C00T 1.870(4) . ?
Si3 C01B 1.881(5) . ?
Si3 C01D 1.880(4) . ?
Si4 N5 1.714(3) . ?
Si4 C010 1.890(5) . ?
Si4 C012 1.856(4) . ?
Si4 C01J 1.884(4) . ?
P1 C1 1.711(4) . ?
Si5 N4 1.708(3) . ?
Si5 C00Y 1.879(4) . ?
Si5 C011 1.880(4) . ?
Si5 C01C 1.864(4) . ?
O3 C01N 1.423(5) . ?
O3 C01T 1.430(5) . ?
O4 C01P 1.411(5) . ?
O4 C01V 1.431(5) . ?
N2 C1 1.404(4) . ?
N2 C00L 1.422(5) . ?
N2 C3 1.453(5) . ?
N1 C1 1.402(5) . ?
N1 C00P 1.441(5) . ?
N1 C2 1.455(5) . ?
O2 C01I 1.439(6) . ?
O2 C023 1.442(6) . ?
C00K C00O 1.412(5) . ?
C00K C00P 1.406(5) . ?
C00K C00V 1.514(6) . ?
C00L C00Z 1.402(6) . ?
C00L C016 1.393(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(5) . ?
O1 C022 1.419(6) . ?
O1 C3AA 1.486(14) . ?
O1 C0AA 1.529(12) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.383(6) . ?
C00P C00S 1.389(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.374(6) . ?
C00R H00R 1.0000 . ?
C00R C00S 1.518(6) . ?
C00R C01E 1.537(6) . ?
C00R C01O 1.528(6) . ?
C00S C00X 1.412(5) . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00F 0.9800 . ?
C00V H00V 1.0000 . ?
C00V C01F 1.530(6) . ?
C00V C020 1.519(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00X H00X 0.9500 . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Z C013 1.401(6) . ?
C00Z C01Q 1.516(6) . ?
C010 H5 0.9800 . ?
C010 H 0.9800 . ?
C010 HA 0.9800 . ?
C011 H6 0.9800 . ?
C011 HB 0.9800 . ?
C011 HC 0.9800 . ?
C012 H7 0.9800 . ?
C012 HD 0.9800 . ?
C012 HE 0.9800 . ?
C013 H013 0.9500 . ?
C013 C019 1.366(7) . ?
C014 H8 0.9800 . ?
C014 HF 0.9800 . ?
C014 HG 0.9800 . ?
C015 H9 0.9800 . ?
C015 HH 0.9800 . ?
C015 HI 0.9800 . ?
C016 C017 1.405(6) . ?
C016 C01H 1.520(6) . ?
C017 H017 0.9500 . ?
C017 C019 1.377(6) . ?
C018 H10 0.9800 . ?
C018 HJ 0.9800 . ?
C018 HK 0.9800 . ?
C019 H019 0.9500 . ?
C01A H11 0.9800 . ?
C01A HL 0.9800 . ?
C01A HM 0.9800 . ?
C01B H12 0.9800 . ?
C01B HN 0.9800 . ?
C01B HO 0.9800 . ?
C01C H13 0.9800 . ?
C01C HP 0.9800 . ?
C01C HQ 0.9800 . ?
C01D H14 0.9800 . ?
C01D HR 0.9800 . ?
C01D HS 0.9800 . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01G H15 0.9800 . ?
C01G HT 0.9800 . ?
C01G HU 0.9800 . ?
C01H H01H 1.0000 . ?
C01H C01X 1.542(6) . ?
C01H C021 1.538(6) . ?
C01I H01G 0.9900 . ?
C01I H01I 0.9900 . ?
C01I C01Z 1.485(7) . ?
C01J H16 0.9800 . ?
C01J HV 0.9800 . ?
C01J HW 0.9800 . ?
C01K H17 0.9800 . ?
C01K HX 0.9800 . ?
C01K HY 0.9800 . ?
C01L H18 0.9800 . ?
C01L HZ 0.9800 . ?
C01L H20 0.9800 . ?
C01M H19 0.9800 . ?
C01M H21 0.9800 . ?
C01M H22 0.9800 . ?
C01N H01J 0.9900 . ?
C01N H01K 0.9900 . ?
C01N C01Y 1.492(7) . ?
C01O H01L 0.9800 . ?
C01O H01M 0.9800 . ?
C01O H01N 0.9800 . ?
C01P H01O 0.9900 . ?
C01P H01P 0.9900 . ?
C01P C01R 1.509(6) . ?
C01Q H01Q 1.0000 . ?
C01Q C01W 1.531(7) . ?
C01Q C026 1.523(7) . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01R H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01S H01V 0.9800 . ?
C01S H01W 0.9800 . ?
C01S C01T 1.501(6) . ?
C01T H01X 0.9900 . ?
C01T H01Y 0.9900 . ?
C01U H01Z 0.9800 . ?
C01U H23 0.9800 . ?
C01U H24 0.9800 . ?
C01U C01V 1.512(6) . ?
C01V H01 0.9900 . ?
C01V H25 0.9900 . ?
C01W H1 0.9800 . ?
C01W H26 0.9800 . ?
C01W H27 0.9800 . ?
C01X H2 0.9800 . ?
C01X H28 0.9800 . ?
C01X H29 0.9800 . ?
C01Y H3 0.9800 . ?
C01Y H30 0.9800 . ?
C01Y H31 0.9800 . ?
C01Z H4 0.9800 . ?
C01Z H32 0.9800 . ?
C01Z H33 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C025 1.450(7) . ?
C023 H02I 0.9900 . ?
C023 H02J 0.9900 . ?
C023 C024 1.506(7) . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C3AA 1.45(2) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.022(16) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N5 120.20(13) . . ?
N4 Fe1 N3 118.57(13) . . ?
N3 Fe1 N5 121.23(13) . . ?
P1 K2 C00K 77.02(7) . . ?
P1 K2 C00O 100.77(8) . . ?
P1 K2 C00P 60.55(7) . . ?
P1 K2 C00Q 108.89(8) . . ?
P1 K2 C00S 68.96(7) . . ?
P1 K2 C00X 93.35(7) . . ?
O3 K2 P1 106.34(7) . . ?
O3 K2 O4 91.73(9) . . ?
O3 K2 C00K 101.79(10) . . ?
O3 K2 C00O 100.22(10) . . ?
O3 K2 C00P 122.10(10) . . ?
O3 K2 C00Q 117.45(10) . . ?
O3 K2 C00S 144.94(10) . . ?
O3 K2 C00X 140.97(11) . . ?
O4 K2 P1 126.02(8) . . ?
O4 K2 C00K 148.88(10) . . ?
O4 K2 C00O 125.94(10) . . ?
O4 K2 C00P 143.81(10) . . ?
O4 K2 C00Q 106.27(10) . . ?
O4 K2 C00S 119.72(10) . . ?
O4 K2 C00X 103.60(10) . . ?
C00O K2 C00K 24.36(9) . . ?
C00P K2 C00K 24.37(9) . . ?
C00P K2 C00O 42.41(10) . . ?
C00P K2 C00Q 49.18(10) . . ?
C00P K2 C00S 24.22(10) . . ?
C00P K2 C00X 42.28(10) . . ?
C00Q K2 C00K 42.66(10) . . ?
C00Q K2 C00O 23.94(10) . . ?
C00S K2 C00K 43.23(10) . . ?
C00S K2 C00O 49.89(10) . . ?
C00S K2 C00Q 42.82(10) . . ?
C00S K2 C00X 24.53(9) . . ?
C00X K2 C00K 49.64(10) . . ?
C00X K2 C00O 42.08(11) . . ?
C00X K2 C00Q 23.81(10) . . ?
P1 K1 C00L 58.86(7) . . ?
P1 K1 C00Z 67.74(7) . . ?
P1 K1 C013 91.27(9) . . ?
P1 K1 C016 75.13(8) . . ?
P1 K1 C017 99.27(9) . . ?
P1 K1 C019 107.23(10) . . ?
O2 K1 P1 82.47(7) . . ?
O2 K1 C00L 133.76(10) . . ?
O2 K1 C00Z 150.16(10) . . ?
O2 K1 C013 173.63(11) . . ?
O2 K1 C016 129.35(11) . . ?
O2 K1 C017 139.85(12) . . ?
O2 K1 C019 161.04(13) . . ?
C00L K1 C00Z 23.73(9) . . ?
O1 K1 P1 135.48(10) . . ?
O1 K1 O2 91.63(12) . . ?
O1 K1 C00L 133.28(12) . . ?
O1 K1 C00Z 110.55(12) . . ?
O1 K1 C013 91.99(12) . . ?
O1 K1 C016 135.33(12) . . ?
O1 K1 C017 112.48(13) . . ?
O1 K1 C019 92.32(13) . . ?
C013 K1 C00L 41.77(10) . . ?
C013 K1 C00Z 23.72(10) . . ?
C016 K1 C00L 24.02(10) . . ?
C016 K1 C00Z 42.24(10) . . ?
C016 K1 C013 49.27(11) . . ?
C017 K1 C00L 42.60(10) . . ?
C017 K1 C00Z 49.38(11) . . ?
C017 K1 C013 42.34(12) . . ?
C017 K1 C016 24.70(10) . . ?
C017 K1 C019 24.52(12) . . ?
C019 K1 C00L 49.27(11) . . ?
C019 K1 C00Z 42.10(11) . . ?
C019 K1 C013 23.78(11) . . ?
C019 K1 C016 43.08(11) . . ?
N3 Si00 C00U 113.25(17) . . ?
N3 Si00 C014 113.37(18) . . ?
N3 Si00 C015 112.85(18) . . ?
C00U Si00 C014 106.02(19) . . ?
C00U Si00 C015 105.35(19) . . ?
C015 Si00 C014 105.3(2) . . ?
N4 Si1 C01G 113.23(18) . . ?
N4 Si1 C01K 113.23(18) . . ?
N4 Si1 C01L 111.95(17) . . ?
C01K Si1 C01G 106.3(2) . . ?
C01K Si1 C01L 106.7(2) . . ?
C01L Si1 C01G 104.8(2) . . ?
N3 Si2 C018 113.87(18) . . ?
N3 Si2 C01A 111.47(18) . . ?
N3 Si2 C01M 113.83(18) . . ?
C018 Si2 C01A 104.5(2) . . ?
C01M Si2 C018 106.1(2) . . ?
C01M Si2 C01A 106.4(2) . . ?
N5 Si3 C00T 112.89(17) . . ?
N5 Si3 C01B 112.89(19) . . ?
N5 Si3 C01D 114.13(19) . . ?
C00T Si3 C01B 107.3(2) . . ?
C00T Si3 C01D 104.7(2) . . ?
C01D Si3 C01B 104.1(2) . . ?
N5 Si4 C010 114.61(19) . . ?
N5 Si4 C012 112.12(18) . . ?
N5 Si4 C01J 113.26(19) . . ?
C012 Si4 C010 105.7(2) . . ?
C012 Si4 C01J 106.0(2) . . ?
C01J Si4 C010 104.3(2) . . ?
K1 P1 K2 139.13(4) . . ?
C1 P1 K2 109.08(13) . . ?
C1 P1 K1 111.73(13) . . ?
N4 Si5 C00Y 112.88(18) . . ?
N4 Si5 C011 112.71(18) . . ?
N4 Si5 C01C 113.02(17) . . ?
C00Y Si5 C011 106.5(2) . . ?
C01C Si5 C00Y 104.47(19) . . ?
C01C Si5 C011 106.7(2) . . ?
C01N O3 K2 130.7(3) . . ?
C01N O3 C01T 112.0(4) . . ?
C01T O3 K2 117.0(3) . . ?
C01P O4 K2 121.8(3) . . ?
C01P O4 C01V 110.7(3) . . ?
C01V O4 K2 124.4(3) . . ?
C1 N2 C00L 122.4(3) . . ?
C1 N2 C3 113.9(3) . . ?
C00L N2 C3 121.3(3) . . ?
C1 N1 C00P 122.8(3) . . ?
C1 N1 C2 113.6(3) . . ?
C00P N1 C2 119.8(3) . . ?
C01I O2 K1 109.7(3) . . ?
C01I O2 C023 112.6(4) . . ?
C023 O2 K1 112.0(3) . . ?
Si1 N4 Fe1 117.44(16) . . ?
Si5 N4 Fe1 120.12(16) . . ?
Si5 N4 Si1 122.23(18) . . ?
Si3 N5 Fe1 118.14(17) . . ?
Si3 N5 Si4 122.69(19) . . ?
Si4 N5 Fe1 119.15(17) . . ?
Si00 N3 Fe1 119.77(17) . . ?
Si00 N3 Si2 122.27(18) . . ?
Si2 N3 Fe1 117.69(17) . . ?
N2 C1 P1 128.0(3) . . ?
N1 C1 P1 129.3(3) . . ?
N1 C1 N2 102.7(3) . . ?
C00O C00K K2 77.0(2) . . ?
C00O C00K C00V 120.7(4) . . ?
C00P C00K K2 75.5(2) . . ?
C00P C00K C00O 116.8(4) . . ?
C00P C00K C00V 122.5(3) . . ?
C00V C00K K2 115.4(2) . . ?
N2 C00L K1 116.4(2) . . ?
C00Z C00L K1 81.1(2) . . ?
C00Z C00L N2 120.4(4) . . ?
C016 C00L K1 76.1(2) . . ?
C016 C00L N2 117.9(4) . . ?
C016 C00L C00Z 121.6(4) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
N2 C3 C2 101.6(3) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C022 O1 K1 124.7(3) . . ?
C022 O1 C3AA 126.3(7) . . ?
C022 O1 C0AA 101.9(6) . . ?
C3AA O1 K1 108.8(7) . . ?
C0AA O1 K1 125.6(5) . . ?
K2 C00O H00O 114.6 . . ?
C00K C00O K2 78.6(2) . . ?
C00K C00O H00O 119.5 . . ?
C00Q C00O K2 77.8(2) . . ?
C00Q C00O C00K 121.0(4) . . ?
C00Q C00O H00O 119.5 . . ?
N1 C00P K2 115.6(2) . . ?
C00K C00P K2 80.1(2) . . ?
C00K C00P N1 116.5(3) . . ?
C00S C00P K2 78.7(2) . . ?
C00S C00P N1 120.1(3) . . ?
C00S C00P C00K 123.3(4) . . ?
K2 C00Q H00Q 114.4 . . ?
C00O C00Q K2 78.3(2) . . ?
C00O C00Q H00Q 119.8 . . ?
C00X C00Q K2 78.0(2) . . ?
C00X C00Q C00O 120.5(4) . . ?
C00X C00Q H00Q 119.8 . . ?
C00S C00R H00R 107.3 . . ?
C00S C00R C01E 111.1(3) . . ?
C00S C00R C01O 112.7(4) . . ?
C01E C00R H00R 107.3 . . ?
C01O C00R H00R 107.3 . . ?
C01O C00R C01E 110.8(4) . . ?
C00P C00S K2 77.1(2) . . ?
C00P C00S C00R 122.6(4) . . ?
C00P C00S C00X 117.2(4) . . ?
C00R C00S K2 115.0(2) . . ?
C00X C00S K2 78.1(2) . . ?
C00X C00S C00R 120.2(4) . . ?
Si3 C00T H00A 109.5 . . ?
Si3 C00T H00B 109.5 . . ?
Si3 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
Si00 C00U H00D 109.5 . . ?
Si00 C00U H00E 109.5 . . ?
Si00 C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00K C00V H00V 107.2 . . ?
C00K C00V C01F 112.8(4) . . ?
C00K C00V C020 111.1(4) . . ?
C01F C00V H00V 107.2 . . ?
C020 C00V H00V 107.2 . . ?
C020 C00V C01F 111.0(4) . . ?
N1 C2 C3 101.8(3) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
K2 C00X H00X 115.6 . . ?
C00Q C00X K2 78.2(2) . . ?
C00Q C00X C00S 121.2(4) . . ?
C00Q C00X H00X 119.4 . . ?
C00S C00X K2 77.4(2) . . ?
C00S C00X H00X 119.4 . . ?
Si5 C00Y H00G 109.5 . . ?
Si5 C00Y H00H 109.5 . . ?
Si5 C00Y H00I 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
C00L C00Z K1 75.1(2) . . ?
C00L C00Z C01Q 121.6(4) . . ?
C013 C00Z K1 74.8(3) . . ?
C013 C00Z C00L 117.7(4) . . ?
C013 C00Z C01Q 120.7(4) . . ?
C01Q C00Z K1 122.3(3) . . ?
Si4 C010 H5 109.5 . . ?
Si4 C010 H 109.5 . . ?
Si4 C010 HA 109.5 . . ?
H5 C010 H 109.5 . . ?
H5 C010 HA 109.5 . . ?
H C010 HA 109.5 . . ?
Si5 C011 H6 109.5 . . ?
Si5 C011 HB 109.5 . . ?
Si5 C011 HC 109.5 . . ?
H6 C011 HB 109.5 . . ?
H6 C011 HC 109.5 . . ?
HB C011 HC 109.5 . . ?
Si4 C012 H7 109.5 . . ?
Si4 C012 HD 109.5 . . ?
Si4 C012 HE 109.5 . . ?
H7 C012 HD 109.5 . . ?
H7 C012 HE 109.5 . . ?
HD C012 HE 109.5 . . ?
K1 C013 H013 116.3 . . ?
C00Z C013 K1 81.4(2) . . ?
C00Z C013 H013 119.4 . . ?
C019 C013 K1 73.4(3) . . ?
C019 C013 C00Z 121.1(4) . . ?
C019 C013 H013 119.4 . . ?
Si00 C014 H8 109.5 . . ?
Si00 C014 HF 109.5 . . ?
Si00 C014 HG 109.5 . . ?
H8 C014 HF 109.5 . . ?
H8 C014 HG 109.5 . . ?
HF C014 HG 109.5 . . ?
Si00 C015 H9 109.5 . . ?
Si00 C015 HH 109.5 . . ?
Si00 C015 HI 109.5 . . ?
H9 C015 HH 109.5 . . ?
H9 C015 HI 109.5 . . ?
HH C015 HI 109.5 . . ?
C00L C016 K1 79.9(2) . . ?
C00L C016 C017 118.3(4) . . ?
C00L C016 C01H 121.2(4) . . ?
C017 C016 K1 74.3(3) . . ?
C017 C016 C01H 120.5(4) . . ?
C01H C016 K1 114.3(3) . . ?
K1 C017 H017 111.3 . . ?
C016 C017 K1 81.0(3) . . ?
C016 C017 H017 119.9 . . ?
C019 C017 K1 78.1(3) . . ?
C019 C017 C016 120.2(5) . . ?
C019 C017 H017 119.9 . . ?
Si2 C018 H10 109.5 . . ?
Si2 C018 HJ 109.5 . . ?
Si2 C018 HK 109.5 . . ?
H10 C018 HJ 109.5 . . ?
H10 C018 HK 109.5 . . ?
HJ C018 HK 109.5 . . ?
K1 C019 H019 110.3 . . ?
C013 C019 K1 82.8(3) . . ?
C013 C019 C017 120.9(5) . . ?
C013 C019 H019 119.6 . . ?
C017 C019 K1 77.4(3) . . ?
C017 C019 H019 119.6 . . ?
Si2 C01A H11 109.5 . . ?
Si2 C01A HL 109.5 . . ?
Si2 C01A HM 109.5 . . ?
H11 C01A HL 109.5 . . ?
H11 C01A HM 109.5 . . ?
HL C01A HM 109.5 . . ?
Si3 C01B H12 109.5 . . ?
Si3 C01B HN 109.5 . . ?
Si3 C01B HO 109.5 . . ?
H12 C01B HN 109.5 . . ?
H12 C01B HO 109.5 . . ?
HN C01B HO 109.5 . . ?
Si5 C01C H13 109.5 . . ?
Si5 C01C HP 109.5 . . ?
Si5 C01C HQ 109.5 . . ?
H13 C01C HP 109.5 . . ?
H13 C01C HQ 109.5 . . ?
HP C01C HQ 109.5 . . ?
Si3 C01D H14 109.5 . . ?
Si3 C01D HR 109.5 . . ?
Si3 C01D HS 109.5 . . ?
H14 C01D HR 109.5 . . ?
H14 C01D HS 109.5 . . ?
HR C01D HS 109.5 . . ?
C00R C01E H01A 109.5 . . ?
C00R C01E H01B 109.5 . . ?
C00R C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C00V C01F H01D 109.5 . . ?
C00V C01F H01E 109.5 . . ?
C00V C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
Si1 C01G H15 109.5 . . ?
Si1 C01G HT 109.5 . . ?
Si1 C01G HU 109.5 . . ?
H15 C01G HT 109.5 . . ?
H15 C01G HU 109.5 . . ?
HT C01G HU 109.5 . . ?
C016 C01H H01H 106.9 . . ?
C016 C01H C01X 111.3(4) . . ?
C016 C01H C021 112.9(4) . . ?
C01X C01H H01H 106.9 . . ?
C021 C01H H01H 106.9 . . ?
C021 C01H C01X 111.6(4) . . ?
O2 C01I H01G 110.0 . . ?
O2 C01I H01I 110.0 . . ?
O2 C01I C01Z 108.6(4) . . ?
H01G C01I H01I 108.4 . . ?
C01Z C01I H01G 110.0 . . ?
C01Z C01I H01I 110.0 . . ?
Si4 C01J H16 109.5 . . ?
Si4 C01J HV 109.5 . . ?
Si4 C01J HW 109.5 . . ?
H16 C01J HV 109.5 . . ?
H16 C01J HW 109.5 . . ?
HV C01J HW 109.5 . . ?
Si1 C01K H17 109.5 . . ?
Si1 C01K HX 109.5 . . ?
Si1 C01K HY 109.5 . . ?
H17 C01K HX 109.5 . . ?
H17 C01K HY 109.5 . . ?
HX C01K HY 109.5 . . ?
Si1 C01L H18 109.5 . . ?
Si1 C01L HZ 109.5 . . ?
Si1 C01L H20 109.5 . . ?
H18 C01L HZ 109.5 . . ?
H18 C01L H20 109.5 . . ?
HZ C01L H20 109.5 . . ?
Si2 C01M H19 109.5 . . ?
Si2 C01M H21 109.5 . . ?
Si2 C01M H22 109.5 . . ?
H19 C01M H21 109.5 . . ?
H19 C01M H22 109.5 . . ?
H21 C01M H22 109.5 . . ?
O3 C01N H01J 109.5 . . ?
O3 C01N H01K 109.5 . . ?
O3 C01N C01Y 110.7(4) . . ?
H01J C01N H01K 108.1 . . ?
C01Y C01N H01J 109.5 . . ?
C01Y C01N H01K 109.5 . . ?
C00R C01O H01L 109.5 . . ?
C00R C01O H01M 109.5 . . ?
C00R C01O H01N 109.5 . . ?
H01L C01O H01M 109.5 . . ?
H01L C01O H01N 109.5 . . ?
H01M C01O H01N 109.5 . . ?
O4 C01P H01O 110.0 . . ?
O4 C01P H01P 110.0 . . ?
O4 C01P C01R 108.4(4) . . ?
H01O C01P H01P 108.4 . . ?
C01R C01P H01O 110.0 . . ?
C01R C01P H01P 110.0 . . ?
C00Z C01Q H01Q 107.4 . . ?
C00Z C01Q C01W 111.2(4) . . ?
C00Z C01Q C026 112.7(5) . . ?
C01W C01Q H01Q 107.4 . . ?
C026 C01Q H01Q 107.4 . . ?
C026 C01Q C01W 110.6(4) . . ?
C01P C01R H01R 109.5 . . ?
C01P C01R H01S 109.5 . . ?
C01P C01R H01T 109.5 . . ?
H01R C01R H01S 109.5 . . ?
H01R C01R H01T 109.5 . . ?
H01S C01R H01T 109.5 . . ?
H01U C01S H01V 109.5 . . ?
H01U C01S H01W 109.5 . . ?
H01V C01S H01W 109.5 . . ?
C01T C01S H01U 109.5 . . ?
C01T C01S H01V 109.5 . . ?
C01T C01S H01W 109.5 . . ?
O3 C01T C01S 109.8(4) . . ?
O3 C01T H01X 109.7 . . ?
O3 C01T H01Y 109.7 . . ?
C01S C01T H01X 109.7 . . ?
C01S C01T H01Y 109.7 . . ?
H01X C01T H01Y 108.2 . . ?
H01Z C01U H23 109.5 . . ?
H01Z C01U H24 109.5 . . ?
H23 C01U H24 109.5 . . ?
C01V C01U H01Z 109.5 . . ?
C01V C01U H23 109.5 . . ?
C01V C01U H24 109.5 . . ?
O4 C01V C01U 109.8(4) . . ?
O4 C01V H01 109.7 . . ?
O4 C01V H25 109.7 . . ?
C01U C01V H01 109.7 . . ?
C01U C01V H25 109.7 . . ?
H01 C01V H25 108.2 . . ?
C01Q C01W H1 109.5 . . ?
C01Q C01W H26 109.5 . . ?
C01Q C01W H27 109.5 . . ?
H1 C01W H26 109.5 . . ?
H1 C01W H27 109.5 . . ?
H26 C01W H27 109.5 . . ?
C01H C01X H2 109.5 . . ?
C01H C01X H28 109.5 . . ?
C01H C01X H29 109.5 . . ?
H2 C01X H28 109.5 . . ?
H2 C01X H29 109.5 . . ?
H28 C01X H29 109.5 . . ?
C01N C01Y H3 109.5 . . ?
C01N C01Y H30 109.5 . . ?
C01N C01Y H31 109.5 . . ?
H3 C01Y H30 109.5 . . ?
H3 C01Y H31 109.5 . . ?
H30 C01Y H31 109.5 . . ?
C01I C01Z H4 109.5 . . ?
C01I C01Z H32 109.5 . . ?
C01I C01Z H33 109.5 . . ?
H4 C01Z H32 109.5 . . ?
H4 C01Z H33 109.5 . . ?
H32 C01Z H33 109.5 . . ?
C00V C020 H02A 109.5 . . ?
C00V C020 H02B 109.5 . . ?
C00V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01H C021 H02D 109.5 . . ?
C01H C021 H02E 109.5 . . ?
C01H C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
O1 C022 H02G 109.7 . . ?
O1 C022 H02H 109.7 . . ?
O1 C022 C025 109.9(5) . . ?
H02G C022 H02H 108.2 . . ?
C025 C022 H02G 109.7 . . ?
C025 C022 H02H 109.7 . . ?
O2 C023 H02I 110.1 . . ?
O2 C023 H02J 110.1 . . ?
O2 C023 C024 107.9(4) . . ?
H02I C023 H02J 108.4 . . ?
C024 C023 H02I 110.1 . . ?
C024 C023 H02J 110.1 . . ?
C023 C024 H02K 109.5 . . ?
C023 C024 H02L 109.5 . . ?
C023 C024 H02M 109.5 . . ?
H02K C024 H02L 109.5 . . ?
H02K C024 H02M 109.5 . . ?
H02L C024 H02M 109.5 . . ?
C022 C025 H02N 109.5 . . ?
C022 C025 H02O 109.5 . . ?
C022 C025 H02P 109.5 . . ?
H02N C025 H02O 109.5 . . ?
H02N C025 H02P 109.5 . . ?
H02O C025 H02P 109.5 . . ?
C01Q C026 H02Q 109.5 . . ?
C01Q C026 H02R 109.5 . . ?
C01Q C026 H02S 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
H02Q C026 H02S 109.5 . . ?
H02R C026 H02S 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C3AA C2AA H2AA 109.5 . . ?
C3AA C2AA H2AB 109.5 . . ?
C3AA C2AA H2AC 109.5 . . ?
O1 C3AA H3AA 109.1 . . ?
O1 C3AA H3AB 109.1 . . ?
C2AA C3AA O1 112.7(12) . . ?
C2AA C3AA H3AA 109.1 . . ?
C2AA C3AA H3AB 109.1 . . ?
H3AA C3AA H3AB 107.8 . . ?
O1 C0AA H0AA 105.6 . . ?
O1 C0AA H0AB 105.6 . . ?
H0AA C0AA H0AB 106.1 . . ?
C1AA C0AA O1 126.8(14) . . ?
C1AA C0AA H0AA 105.6 . . ?
C1AA C0AA H0AB 105.6 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K2 P1 C1 N2 -177.8(3) . . . . ?
K2 P1 C1 N1 3.4(4) . . . . ?
K2 O3 C01N C01Y 8.8(6) . . . . ?
K2 O3 C01T C01S -0.3(5) . . . . ?
K2 O4 C01P C01R 21.2(5) . . . . ?
K2 O4 C01V C01U -30.7(5) . . . . ?
K2 C00K C00O C00Q 68.1(4) . . . . ?
K2 C00K C00P N1 113.8(3) . . . . ?
K2 C00K C00P C00S -69.4(4) . . . . ?
K2 C00K C00V C01F 138.4(3) . . . . ?
K2 C00K C00V C020 13.1(4) . . . . ?
K2 C00O C00Q C00X 68.4(4) . . . . ?
K2 C00P C00S C00R 111.6(4) . . . . ?
K2 C00P C00S C00X -69.2(3) . . . . ?
K2 C00Q C00X C00S 67.2(4) . . . . ?
K2 C00S C00X C00Q -67.6(4) . . . . ?
K1 P1 C1 N2 4.4(4) . . . . ?
K1 P1 C1 N1 -174.3(3) . . . . ?
K1 O2 C01I C01Z 59.5(4) . . . . ?
K1 O2 C023 C024 -65.6(4) . . . . ?
K1 C00L C00Z C013 -63.6(3) . . . . ?
K1 C00L C00Z C01Q 119.0(4) . . . . ?
K1 C00L C016 C017 65.9(4) . . . . ?
K1 C00L C016 C01H -112.4(4) . . . . ?
K1 O1 C022 C025 -21.0(6) . . . . ?
K1 O1 C3AA C2AA -58.4(14) . . . . ?
K1 O1 C0AA C1AA 6(2) . . . . ?
K1 C00Z C013 C019 -64.6(4) . . . . ?
K1 C00Z C01Q C01W -153.8(3) . . . . ?
K1 C00Z C01Q C026 -29.0(5) . . . . ?
K1 C013 C019 C017 -70.6(4) . . . . ?
K1 C016 C017 C019 70.5(4) . . . . ?
K1 C016 C01H C01X 7.4(4) . . . . ?
K1 C016 C01H C021 133.7(3) . . . . ?
K1 C017 C019 C013 73.6(4) . . . . ?
N2 C00L C00Z K1 -115.5(3) . . . . ?
N2 C00L C00Z C013 -179.1(3) . . . . ?
N2 C00L C00Z C01Q 3.5(6) . . . . ?
N2 C00L C016 K1 112.8(3) . . . . ?
N2 C00L C016 C017 178.7(4) . . . . ?
N2 C00L C016 C01H 0.4(6) . . . . ?
N2 C3 C2 N1 -24.0(4) . . . . ?
N1 C00P C00S K2 -113.2(3) . . . . ?
N1 C00P C00S C00R -1.7(6) . . . . ?
N1 C00P C00S C00X 177.6(3) . . . . ?
C1 N2 C00L K1 -18.4(4) . . . . ?
C1 N2 C00L C00Z 77.0(5) . . . . ?
C1 N2 C00L C016 -106.0(4) . . . . ?
C1 N2 C3 C2 20.8(4) . . . . ?
C1 N1 C00P K2 -18.8(4) . . . . ?
C1 N1 C00P C00K -110.3(4) . . . . ?
C1 N1 C00P C00S 72.8(5) . . . . ?
C1 N1 C2 C3 22.2(4) . . . . ?
C00K C00O C00Q K2 -68.5(4) . . . . ?
C00K C00O C00Q C00X -0.1(6) . . . . ?
C00K C00P C00S K2 70.1(4) . . . . ?
C00K C00P C00S C00R -178.3(4) . . . . ?
C00K C00P C00S C00X 0.9(6) . . . . ?
C00L N2 C1 P1 10.2(5) . . . . ?
C00L N2 C1 N1 -170.8(3) . . . . ?
C00L N2 C3 C2 -175.9(3) . . . . ?
C00L C00Z C013 K1 63.7(3) . . . . ?
C00L C00Z C013 C019 -0.9(6) . . . . ?
C00L C00Z C01Q C01W 114.4(5) . . . . ?
C00L C00Z C01Q C026 -120.8(4) . . . . ?
C00L C016 C017 K1 -69.0(3) . . . . ?
C00L C016 C017 C019 1.5(6) . . . . ?
C00L C016 C01H C01X 100.2(5) . . . . ?
C00L C016 C01H C021 -133.5(4) . . . . ?
C3 N2 C1 P1 173.2(3) . . . . ?
C3 N2 C1 N1 -7.8(4) . . . . ?
C3 N2 C00L K1 179.8(3) . . . . ?
C3 N2 C00L C00Z -84.9(5) . . . . ?
C3 N2 C00L C016 92.2(4) . . . . ?
C00O C00K C00P K2 67.0(3) . . . . ?
C00O C00K C00P N1 -179.2(3) . . . . ?
C00O C00K C00P C00S -2.4(6) . . . . ?
C00O C00K C00V C01F 48.8(5) . . . . ?
C00O C00K C00V C020 -76.5(5) . . . . ?
C00O C00Q C00X K2 -68.6(4) . . . . ?
C00O C00Q C00X C00S -1.4(6) . . . . ?
C00P N1 C1 P1 11.1(6) . . . . ?
C00P N1 C1 N2 -167.9(3) . . . . ?
C00P N1 C2 C3 -179.1(3) . . . . ?
C00P C00K C00O K2 -66.2(3) . . . . ?
C00P C00K C00O C00Q 1.9(6) . . . . ?
C00P C00K C00V C01F -133.1(4) . . . . ?
C00P C00K C00V C020 101.6(5) . . . . ?
C00P C00S C00X K2 68.6(3) . . . . ?
C00P C00S C00X C00Q 1.0(6) . . . . ?
C00R C00S C00X K2 -112.1(3) . . . . ?
C00R C00S C00X C00Q -179.7(4) . . . . ?
C00T Si3 N5 Fe1 11.2(3) . . . . ?
C00T Si3 N5 Si4 -167.3(2) . . . . ?
C00U Si00 N3 Fe1 -3.6(3) . . . . ?
C00U Si00 N3 Si2 170.3(2) . . . . ?
C00V C00K C00O K2 112.0(3) . . . . ?
C00V C00K C00O C00Q -179.9(4) . . . . ?
C00V C00K C00P K2 -111.1(4) . . . . ?
C00V C00K C00P N1 2.7(5) . . . . ?
C00V C00K C00P C00S 179.5(4) . . . . ?
C2 N1 C1 P1 169.0(3) . . . . ?
C2 N1 C1 N2 -9.9(4) . . . . ?
C2 N1 C00P K2 -175.4(3) . . . . ?
C2 N1 C00P C00K 93.1(4) . . . . ?
C2 N1 C00P C00S -83.8(5) . . . . ?
C00Y Si5 N4 Fe1 110.1(2) . . . . ?
C00Y Si5 N4 Si1 -75.3(3) . . . . ?
C00Z C00L C016 K1 -70.2(4) . . . . ?
C00Z C00L C016 C017 -4.3(6) . . . . ?
C00Z C00L C016 C01H 177.4(4) . . . . ?
C00Z C013 C019 K1 68.8(4) . . . . ?
C00Z C013 C019 C017 -1.8(7) . . . . ?
C010 Si4 N5 Fe1 -110.0(2) . . . . ?
C010 Si4 N5 Si3 68.6(3) . . . . ?
C011 Si5 N4 Fe1 -129.3(2) . . . . ?
C011 Si5 N4 Si1 45.4(3) . . . . ?
C012 Si4 N5 Fe1 10.5(3) . . . . ?
C012 Si4 N5 Si3 -171.0(2) . . . . ?
C013 C00Z C01Q C01W -62.9(6) . . . . ?
C013 C00Z C01Q C026 61.9(5) . . . . ?
C014 Si00 N3 Fe1 -124.5(2) . . . . ?
C014 Si00 N3 Si2 49.4(3) . . . . ?
C015 Si00 N3 Fe1 115.9(2) . . . . ?
C015 Si00 N3 Si2 -70.2(3) . . . . ?
C016 C00L C00Z K1 67.5(3) . . . . ?
C016 C00L C00Z C013 4.0(6) . . . . ?
C016 C00L C00Z C01Q -173.4(4) . . . . ?
C016 C017 C019 K1 -72.1(4) . . . . ?
C016 C017 C019 C013 1.5(7) . . . . ?
C017 C016 C01H C01X -78.1(5) . . . . ?
C017 C016 C01H C021 48.2(6) . . . . ?
C018 Si2 N3 Fe1 -151.3(2) . . . . ?
C018 Si2 N3 Si00 34.7(3) . . . . ?
C01A Si2 N3 Fe1 -33.4(3) . . . . ?
C01A Si2 N3 Si00 152.6(2) . . . . ?
C01B Si3 N5 Fe1 133.2(2) . . . . ?
C01B Si3 N5 Si4 -45.4(3) . . . . ?
C01C Si5 N4 Fe1 -8.2(3) . . . . ?
C01C Si5 N4 Si1 166.4(2) . . . . ?
C01D Si3 N5 Fe1 -108.2(2) . . . . ?
C01D Si3 N5 Si4 73.3(3) . . . . ?
C01E C00R C00S K2 -165.3(3) . . . . ?
C01E C00R C00S C00P 104.4(4) . . . . ?
C01E C00R C00S C00X -74.8(5) . . . . ?
C01G Si1 N4 Fe1 -147.4(2) . . . . ?
C01G Si1 N4 Si5 37.8(3) . . . . ?
C01H C016 C017 K1 109.4(4) . . . . ?
C01H C016 C017 C019 179.8(4) . . . . ?
C01I O2 C023 C024 170.2(4) . . . . ?
C01J Si4 N5 Fe1 130.4(2) . . . . ?
C01J Si4 N5 Si3 -51.0(3) . . . . ?
C01K Si1 N4 Fe1 91.4(2) . . . . ?
C01K Si1 N4 Si5 -83.3(3) . . . . ?
C01L Si1 N4 Fe1 -29.3(3) . . . . ?
C01L Si1 N4 Si5 156.0(2) . . . . ?
C01M Si2 N3 Fe1 86.9(3) . . . . ?
C01M Si2 N3 Si00 -87.1(3) . . . . ?
C01N O3 C01T C01S -174.8(4) . . . . ?
C01O C00R C00S K2 -40.2(4) . . . . ?
C01O C00R C00S C00P -130.5(4) . . . . ?
C01O C00R C00S C00X 50.2(5) . . . . ?
C01P O4 C01V C01U 168.7(4) . . . . ?
C01Q C00Z C013 K1 -118.8(4) . . . . ?
C01Q C00Z C013 C019 176.5(4) . . . . ?
C01T O3 C01N C01Y -177.6(4) . . . . ?
C01V O4 C01P C01R -177.7(4) . . . . ?
C022 O1 C3AA C2AA 125.3(12) . . . . ?
C022 O1 C0AA C1AA 155.9(18) . . . . ?
C023 O2 C01I C01Z -175.0(4) . . . . ?
C3AA O1 C022 C025 154.7(8) . . . . ?
C0AA O1 C022 C025 -171.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
